Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./GeTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 15 4 319 242 39 Max 19 16 5 325 251 43 Sum 673 571 169 11575 8873 1471 bravais-lattice index = 14 lattice parameter (alat) = 8.0295 a.u. unit-cell volume = 366.0523 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.029455 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 -0.0054467 0.0077028), wk = 0.0028409 k( 3) = ( 0.0188679 -0.0108934 0.0154056), wk = 0.0028409 k( 4) = ( 0.0283019 -0.0163401 0.0231084), wk = 0.0028409 k( 5) = ( 0.0377359 -0.0217868 0.0308112), wk = 0.0028409 k( 6) = ( 0.0471698 -0.0272335 0.0385140), wk = 0.0028409 k( 7) = ( 0.0566038 -0.0326802 0.0462168), wk = 0.0028409 k( 8) = ( 0.0660377 -0.0381269 0.0539196), wk = 0.0028409 k( 9) = ( 0.0754717 -0.0435736 0.0616224), wk = 0.0028409 k( 10) = ( 0.0849057 -0.0490203 0.0693252), wk = 0.0028409 k( 11) = ( 0.0943396 -0.0544670 0.0770280), wk = 0.0028409 k( 12) = ( 0.1037736 -0.0599137 0.0847308), wk = 0.0028409 k( 13) = ( 0.1132076 -0.0653604 0.0924336), wk = 0.0028409 k( 14) = ( 0.1226415 -0.0708071 0.1001364), wk = 0.0028409 k( 15) = ( 0.1320755 -0.0762538 0.1078392), wk = 0.0028409 k( 16) = ( 0.1415094 -0.0817005 0.1155420), wk = 0.0028409 k( 17) = ( 0.1509434 -0.0871472 0.1232448), wk = 0.0028409 k( 18) = ( 0.1603774 -0.0925939 0.1309476), wk = 0.0028409 k( 19) = ( 0.1698113 -0.0980406 0.1386504), wk = 0.0028409 k( 20) = ( 0.1792453 -0.1034873 0.1463532), wk = 0.0028409 k( 21) = ( 0.1886792 -0.1089340 0.1540560), wk = 0.0028409 k( 22) = ( 0.1981132 -0.1143807 0.1617588), wk = 0.0028409 k( 23) = ( 0.2075472 -0.1198274 0.1694616), wk = 0.0028409 k( 24) = ( 0.2169811 -0.1252741 0.1771644), wk = 0.0028409 k( 25) = ( 0.2264151 -0.1307208 0.1848671), wk = 0.0028409 k( 26) = ( 0.2358491 -0.1361675 0.1925700), wk = 0.0028409 k( 27) = ( 0.2452830 -0.1416142 0.2002727), wk = 0.0028409 k( 28) = ( 0.2547170 -0.1470609 0.2079755), wk = 0.0028409 k( 29) = ( 0.2641509 -0.1525076 0.2156783), wk = 0.0028409 k( 30) = ( 0.2735849 -0.1579543 0.2233811), wk = 0.0028409 k( 31) = ( 0.2830189 -0.1634010 0.2310839), wk = 0.0028409 k( 32) = ( 0.2924528 -0.1688477 0.2387867), wk = 0.0028409 k( 33) = ( 0.3018868 -0.1742944 0.2464895), wk = 0.0028409 k( 34) = ( 0.3113207 -0.1797411 0.2541923), wk = 0.0028409 k( 35) = ( 0.3207547 -0.1851878 0.2618951), wk = 0.0028409 k( 36) = ( 0.3301887 -0.1906345 0.2695979), wk = 0.0028409 k( 37) = ( 0.3396226 -0.1960812 0.2773007), wk = 0.0028409 k( 38) = ( 0.3490566 -0.2015279 0.2850035), wk = 0.0028409 k( 39) = ( 0.3584906 -0.2069746 0.2927063), wk = 0.0028409 k( 40) = ( 0.3679245 -0.2124213 0.3004091), wk = 0.0028409 k( 41) = ( 0.3773585 -0.2178680 0.3081119), wk = 0.0028409 k( 42) = ( 0.3867925 -0.2233147 0.3158147), wk = 0.0028409 k( 43) = ( 0.3962264 -0.2287614 0.3235175), wk = 0.0028409 k( 44) = ( 0.4056604 -0.2342081 0.3312203), wk = 0.0028409 k( 45) = ( 0.4150943 -0.2396548 0.3389231), wk = 0.0028409 k( 46) = ( 0.4245283 -0.2451015 0.3466259), wk = 0.0028409 k( 47) = ( 0.4339623 -0.2505482 0.3543287), wk = 0.0028409 k( 48) = ( 0.4433962 -0.2559949 0.3620315), wk = 0.0028409 k( 49) = ( 0.4528302 -0.2614416 0.3697343), wk = 0.0028409 k( 50) = ( 0.4622641 -0.2668883 0.3774371), wk = 0.0028409 k( 51) = ( 0.4716981 -0.2723350 0.3851399), wk = 0.0028409 k( 52) = ( 0.4811321 -0.2777817 0.3928427), wk = 0.0028409 k( 53) = ( 0.4905660 -0.2832284 0.4005455), wk = 0.0028409 k( 54) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 55) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 k( 56) = ( 0.5000000 -0.2779835 0.4158084), wk = 0.0028409 k( 57) = ( 0.5000000 -0.2672918 0.4233686), wk = 0.0028409 k( 58) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0028409 k( 59) = ( 0.5000000 -0.2459084 0.4384889), wk = 0.0028409 k( 60) = ( 0.5000000 -0.2352168 0.4460491), wk = 0.0028409 k( 61) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0028409 k( 62) = ( 0.5000000 -0.2138334 0.4611694), wk = 0.0028409 k( 63) = ( 0.5000000 -0.2031418 0.4687295), wk = 0.0028409 k( 64) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0028409 k( 65) = ( 0.5000000 -0.1817584 0.4838498), wk = 0.0028409 k( 66) = ( 0.5000000 -0.1710667 0.4914100), wk = 0.0028409 k( 67) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0028409 k( 68) = ( 0.5000000 -0.1496834 0.5065303), wk = 0.0028409 k( 69) = ( 0.5000000 -0.1389917 0.5140904), wk = 0.0028409 k( 70) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0028409 k( 71) = ( 0.5000000 -0.1176084 0.5292107), wk = 0.0028409 k( 72) = ( 0.5000000 -0.1069167 0.5367709), wk = 0.0028409 k( 73) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0028409 k( 74) = ( 0.5000000 -0.0855334 0.5518912), wk = 0.0028409 k( 75) = ( 0.5000000 -0.0748417 0.5594514), wk = 0.0028409 k( 76) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0028409 k( 77) = ( 0.5000000 -0.0534584 0.5745717), wk = 0.0028409 k( 78) = ( 0.5000000 -0.0427667 0.5821318), wk = 0.0028409 k( 79) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0028409 k( 80) = ( 0.5000000 -0.0213833 0.5972521), wk = 0.0028409 k( 81) = ( 0.5000000 -0.0106917 0.6048123), wk = 0.0028409 k( 82) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 83) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 84) = ( 0.4934211 0.0113951 0.6123724), wk = 0.0028409 k( 85) = ( 0.4868421 0.0227901 0.6123724), wk = 0.0028409 k( 86) = ( 0.4802632 0.0341852 0.6123724), wk = 0.0028409 k( 87) = ( 0.4736842 0.0455803 0.6123724), wk = 0.0028409 k( 88) = ( 0.4671053 0.0569754 0.6123724), wk = 0.0028409 k( 89) = ( 0.4605263 0.0683704 0.6123724), wk = 0.0028409 k( 90) = ( 0.4539474 0.0797655 0.6123724), wk = 0.0028409 k( 91) = ( 0.4473684 0.0911606 0.6123724), wk = 0.0028409 k( 92) = ( 0.4407895 0.1025556 0.6123724), wk = 0.0028409 k( 93) = ( 0.4342105 0.1139507 0.6123724), wk = 0.0028409 k( 94) = ( 0.4276316 0.1253458 0.6123724), wk = 0.0028409 k( 95) = ( 0.4210526 0.1367409 0.6123724), wk = 0.0028409 k( 96) = ( 0.4144737 0.1481359 0.6123724), wk = 0.0028409 k( 97) = ( 0.4078947 0.1595310 0.6123724), wk = 0.0028409 k( 98) = ( 0.4013158 0.1709261 0.6123724), wk = 0.0028409 k( 99) = ( 0.3947368 0.1823211 0.6123724), wk = 0.0028409 k( 100) = ( 0.3881579 0.1937162 0.6123724), wk = 0.0028409 k( 101) = ( 0.3815789 0.2051113 0.6123724), wk = 0.0028409 k( 102) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 103) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 104) = ( 0.3683036 0.2126402 0.6014372), wk = 0.0028409 k( 105) = ( 0.3616071 0.2087740 0.5905020), wk = 0.0028409 k( 106) = ( 0.3549107 0.2049078 0.5795668), wk = 0.0028409 k( 107) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0028409 k( 108) = ( 0.3415179 0.1971754 0.5576963), wk = 0.0028409 k( 109) = ( 0.3348214 0.1933092 0.5467611), wk = 0.0028409 k( 110) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0028409 k( 111) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0028409 k( 112) = ( 0.3147321 0.1817107 0.5139554), wk = 0.0028409 k( 113) = ( 0.3080357 0.1778445 0.5030202), wk = 0.0028409 k( 114) = ( 0.3013393 0.1739783 0.4920850), wk = 0.0028409 k( 115) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0028409 k( 116) = ( 0.2879464 0.1662459 0.4702146), wk = 0.0028409 k( 117) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0028409 k( 118) = ( 0.2745536 0.1585136 0.4483441), wk = 0.0028409 k( 119) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0028409 k( 120) = ( 0.2611607 0.1507812 0.4264737), wk = 0.0028409 k( 121) = ( 0.2544643 0.1469150 0.4155384), wk = 0.0028409 k( 122) = ( 0.2477679 0.1430488 0.4046032), wk = 0.0028409 k( 123) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0028409 k( 124) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0028409 k( 125) = ( 0.2276786 0.1314503 0.3717975), wk = 0.0028409 k( 126) = ( 0.2209821 0.1275841 0.3608623), wk = 0.0028409 k( 127) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0028409 k( 128) = ( 0.2075893 0.1198517 0.3389919), wk = 0.0028409 k( 129) = ( 0.2008929 0.1159855 0.3280567), wk = 0.0028409 k( 130) = ( 0.1941964 0.1121194 0.3171214), wk = 0.0028409 k( 131) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0028409 k( 132) = ( 0.1808036 0.1043870 0.2952510), wk = 0.0028409 k( 133) = ( 0.1741071 0.1005208 0.2843158), wk = 0.0028409 k( 134) = ( 0.1674107 0.0966546 0.2733806), wk = 0.0028409 k( 135) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0028409 k( 136) = ( 0.1540179 0.0889223 0.2515101), wk = 0.0028409 k( 137) = ( 0.1473214 0.0850561 0.2405749), wk = 0.0028409 k( 138) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0028409 k( 139) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0028409 k( 140) = ( 0.1272321 0.0734575 0.2077692), wk = 0.0028409 k( 141) = ( 0.1205357 0.0695913 0.1968340), wk = 0.0028409 k( 142) = ( 0.1138393 0.0657251 0.1858988), wk = 0.0028409 k( 143) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0028409 k( 144) = ( 0.1004464 0.0579928 0.1640283), wk = 0.0028409 k( 145) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0028409 k( 146) = ( 0.0870536 0.0502604 0.1421579), wk = 0.0028409 k( 147) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0028409 k( 148) = ( 0.0736607 0.0425280 0.1202874), wk = 0.0028409 k( 149) = ( 0.0669643 0.0386619 0.1093522), wk = 0.0028409 k( 150) = ( 0.0602679 0.0347957 0.0984170), wk = 0.0028409 k( 151) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0028409 k( 152) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0028409 k( 153) = ( 0.0401786 0.0231971 0.0656113), wk = 0.0028409 k( 154) = ( 0.0334821 0.0193309 0.0546761), wk = 0.0028409 k( 155) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0028409 k( 156) = ( 0.0200893 0.0115986 0.0328057), wk = 0.0028409 k( 157) = ( 0.0133929 0.0077324 0.0218704), wk = 0.0028409 k( 158) = ( 0.0066964 0.0038662 0.0109352), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0062755 0.0044375), wk = 0.0028409 k( 162) = ( 0.0217391 0.0125511 0.0088750), wk = 0.0028409 k( 163) = ( 0.0326087 0.0188266 0.0133124), wk = 0.0028409 k( 164) = ( 0.0434783 0.0251022 0.0177499), wk = 0.0028409 k( 165) = ( 0.0543478 0.0313777 0.0221874), wk = 0.0028409 k( 166) = ( 0.0652174 0.0376533 0.0266249), wk = 0.0028409 k( 167) = ( 0.0760870 0.0439288 0.0310624), wk = 0.0028409 k( 168) = ( 0.0869565 0.0502044 0.0354999), wk = 0.0028409 k( 169) = ( 0.0978261 0.0564799 0.0399373), wk = 0.0028409 k( 170) = ( 0.1086957 0.0627555 0.0443748), wk = 0.0028409 k( 171) = ( 0.1195652 0.0690310 0.0488123), wk = 0.0028409 k( 172) = ( 0.1304348 0.0753066 0.0532498), wk = 0.0028409 k( 173) = ( 0.1413043 0.0815821 0.0576873), wk = 0.0028409 k( 174) = ( 0.1521739 0.0878576 0.0621247), wk = 0.0028409 k( 175) = ( 0.1630435 0.0941332 0.0665622), wk = 0.0028409 k( 176) = ( 0.1739130 0.1004087 0.0709997), wk = 0.0028409 k( 177) = ( 0.1847826 0.1066843 0.0754372), wk = 0.0028409 k( 178) = ( 0.1956522 0.1129598 0.0798747), wk = 0.0028409 k( 179) = ( 0.2065217 0.1192354 0.0843121), wk = 0.0028409 k( 180) = ( 0.2173913 0.1255109 0.0887496), wk = 0.0028409 k( 181) = ( 0.2282609 0.1317865 0.0931871), wk = 0.0028409 k( 182) = ( 0.2391304 0.1380620 0.0976246), wk = 0.0028409 k( 183) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0028409 k( 184) = ( 0.2608696 0.1506131 0.1064996), wk = 0.0028409 k( 185) = ( 0.2717391 0.1568887 0.1109370), wk = 0.0028409 k( 186) = ( 0.2826087 0.1631642 0.1153745), wk = 0.0028409 k( 187) = ( 0.2934783 0.1694398 0.1198120), wk = 0.0028409 k( 188) = ( 0.3043478 0.1757153 0.1242495), wk = 0.0028409 k( 189) = ( 0.3152174 0.1819908 0.1286870), wk = 0.0028409 k( 190) = ( 0.3260870 0.1882664 0.1331244), wk = 0.0028409 k( 191) = ( 0.3369565 0.1945419 0.1375619), wk = 0.0028409 k( 192) = ( 0.3478261 0.2008175 0.1419994), wk = 0.0028409 k( 193) = ( 0.3586956 0.2070930 0.1464369), wk = 0.0028409 k( 194) = ( 0.3695652 0.2133686 0.1508744), wk = 0.0028409 k( 195) = ( 0.3804348 0.2196441 0.1553118), wk = 0.0028409 k( 196) = ( 0.3913044 0.2259197 0.1597493), wk = 0.0028409 k( 197) = ( 0.4021739 0.2321952 0.1641868), wk = 0.0028409 k( 198) = ( 0.4130435 0.2384708 0.1686243), wk = 0.0028409 k( 199) = ( 0.4239130 0.2447463 0.1730618), wk = 0.0028409 k( 200) = ( 0.4347826 0.2510219 0.1774993), wk = 0.0028409 k( 201) = ( 0.4456522 0.2572974 0.1819367), wk = 0.0028409 k( 202) = ( 0.4565217 0.2635729 0.1863742), wk = 0.0028409 k( 203) = ( 0.4673913 0.2698485 0.1908117), wk = 0.0028409 k( 204) = ( 0.4782609 0.2761240 0.1952492), wk = 0.0028409 k( 205) = ( 0.4891304 0.2823996 0.1996867), wk = 0.0028409 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 207) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 208) = ( 0.5037879 0.2777405 0.2103097), wk = 0.0028409 k( 209) = ( 0.5075758 0.2668058 0.2164953), wk = 0.0028409 k( 210) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0028409 k( 211) = ( 0.5151515 0.2449365 0.2288665), wk = 0.0028409 k( 212) = ( 0.5189394 0.2340018 0.2350520), wk = 0.0028409 k( 213) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0028409 k( 214) = ( 0.5265152 0.2121325 0.2474232), wk = 0.0028409 k( 215) = ( 0.5303030 0.2011978 0.2536088), wk = 0.0028409 k( 216) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0028409 k( 217) = ( 0.5378788 0.1793285 0.2659800), wk = 0.0028409 k( 218) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0028409 k( 219) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0028409 k( 220) = ( 0.5492424 0.1465245 0.2845367), wk = 0.0028409 k( 221) = ( 0.5530303 0.1355898 0.2907223), wk = 0.0028409 k( 222) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0028409 k( 223) = ( 0.5606061 0.1137205 0.3030934), wk = 0.0028409 k( 224) = ( 0.5643939 0.1027858 0.3092790), wk = 0.0028409 k( 225) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0028409 k( 226) = ( 0.5719697 0.0809165 0.3216502), wk = 0.0028409 k( 227) = ( 0.5757576 0.0699819 0.3278358), wk = 0.0028409 k( 228) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0028409 k( 229) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0028409 k( 230) = ( 0.5871212 0.0371779 0.3463925), wk = 0.0028409 k( 231) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0028409 k( 232) = ( 0.5946970 0.0153085 0.3587636), wk = 0.0028409 k( 233) = ( 0.5984848 0.0043739 0.3649492), wk = 0.0028409 k( 234) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0028409 k( 235) = ( 0.6060606 -0.0174955 0.3773204), wk = 0.0028409 k( 236) = ( 0.6098485 -0.0284301 0.3835060), wk = 0.0028409 k( 237) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0028409 k( 238) = ( 0.6174242 -0.0502994 0.3958771), wk = 0.0028409 k( 239) = ( 0.6212121 -0.0612341 0.4020627), wk = 0.0028409 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 242) = ( 0.6184211 -0.0683704 0.4189917), wk = 0.0028409 k( 243) = ( 0.6118421 -0.0645721 0.4297350), wk = 0.0028409 k( 244) = ( 0.6052632 -0.0607737 0.4404784), wk = 0.0028409 k( 245) = ( 0.5986842 -0.0569754 0.4512218), wk = 0.0028409 k( 246) = ( 0.5921053 -0.0531770 0.4619652), wk = 0.0028409 k( 247) = ( 0.5855263 -0.0493786 0.4727085), wk = 0.0028409 k( 248) = ( 0.5789474 -0.0455803 0.4834519), wk = 0.0028409 k( 249) = ( 0.5723684 -0.0417819 0.4941953), wk = 0.0028409 k( 250) = ( 0.5657895 -0.0379836 0.5049387), wk = 0.0028409 k( 251) = ( 0.5592105 -0.0341852 0.5156820), wk = 0.0028409 k( 252) = ( 0.5526316 -0.0303869 0.5264254), wk = 0.0028409 k( 253) = ( 0.5460526 -0.0265885 0.5371688), wk = 0.0028409 k( 254) = ( 0.5394737 -0.0227901 0.5479122), wk = 0.0028409 k( 255) = ( 0.5328947 -0.0189918 0.5586556), wk = 0.0028409 k( 256) = ( 0.5263158 -0.0151934 0.5693989), wk = 0.0028409 k( 257) = ( 0.5197368 -0.0113951 0.5801423), wk = 0.0028409 k( 258) = ( 0.5131579 -0.0075967 0.5908857), wk = 0.0028409 k( 259) = ( 0.5065789 -0.0037984 0.6016291), wk = 0.0028409 k( 260) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 261) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0028409 k( 262) = ( 0.5000000 0.0078020 0.6013387), wk = 0.0028409 k( 263) = ( 0.5000000 0.0156041 0.5903050), wk = 0.0028409 k( 264) = ( 0.5000000 0.0234061 0.5792712), wk = 0.0028409 k( 265) = ( 0.5000000 0.0312081 0.5682375), wk = 0.0028409 k( 266) = ( 0.5000000 0.0390101 0.5572038), wk = 0.0028409 k( 267) = ( 0.5000000 0.0468122 0.5461700), wk = 0.0028409 k( 268) = ( 0.5000000 0.0546142 0.5351363), wk = 0.0028409 k( 269) = ( 0.5000000 0.0624162 0.5241025), wk = 0.0028409 k( 270) = ( 0.5000000 0.0702183 0.5130688), wk = 0.0028409 k( 271) = ( 0.5000000 0.0780203 0.5020351), wk = 0.0028409 k( 272) = ( 0.5000000 0.0858223 0.4910013), wk = 0.0028409 k( 273) = ( 0.5000000 0.0936244 0.4799676), wk = 0.0028409 k( 274) = ( 0.5000000 0.1014264 0.4689338), wk = 0.0028409 k( 275) = ( 0.5000000 0.1092284 0.4579001), wk = 0.0028409 k( 276) = ( 0.5000000 0.1170305 0.4468664), wk = 0.0028409 k( 277) = ( 0.5000000 0.1248325 0.4358326), wk = 0.0028409 k( 278) = ( 0.5000000 0.1326345 0.4247989), wk = 0.0028409 k( 279) = ( 0.5000000 0.1404366 0.4137652), wk = 0.0028409 k( 280) = ( 0.5000000 0.1482386 0.4027314), wk = 0.0028409 k( 281) = ( 0.5000000 0.1560406 0.3916977), wk = 0.0028409 k( 282) = ( 0.5000000 0.1638426 0.3806639), wk = 0.0028409 k( 283) = ( 0.5000000 0.1716447 0.3696302), wk = 0.0028409 k( 284) = ( 0.5000000 0.1794467 0.3585965), wk = 0.0028409 k( 285) = ( 0.5000000 0.1872487 0.3475627), wk = 0.0028409 k( 286) = ( 0.5000000 0.1950508 0.3365290), wk = 0.0028409 k( 287) = ( 0.5000000 0.2028528 0.3254953), wk = 0.0028409 k( 288) = ( 0.5000000 0.2106548 0.3144615), wk = 0.0028409 k( 289) = ( 0.5000000 0.2184569 0.3034278), wk = 0.0028409 k( 290) = ( 0.5000000 0.2262589 0.2923940), wk = 0.0028409 k( 291) = ( 0.5000000 0.2340609 0.2813603), wk = 0.0028409 k( 292) = ( 0.5000000 0.2418630 0.2703266), wk = 0.0028409 k( 293) = ( 0.5000000 0.2496650 0.2592928), wk = 0.0028409 k( 294) = ( 0.5000000 0.2574670 0.2482591), wk = 0.0028409 k( 295) = ( 0.5000000 0.2652690 0.2372254), wk = 0.0028409 k( 296) = ( 0.5000000 0.2730711 0.2261916), wk = 0.0028409 k( 297) = ( 0.5000000 0.2808731 0.2151579), wk = 0.0028409 k( 298) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 299) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0028409 k( 300) = ( 0.4962121 0.2864882 0.2164953), wk = 0.0028409 k( 301) = ( 0.4924242 0.2843013 0.2288665), wk = 0.0028409 k( 302) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0028409 k( 303) = ( 0.4848485 0.2799274 0.2536088), wk = 0.0028409 k( 304) = ( 0.4810606 0.2777405 0.2659799), wk = 0.0028409 k( 305) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0028409 k( 306) = ( 0.4734849 0.2733666 0.2907223), wk = 0.0028409 k( 307) = ( 0.4696970 0.2711797 0.3030934), wk = 0.0028409 k( 308) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0028409 k( 309) = ( 0.4621212 0.2668058 0.3278358), wk = 0.0028409 k( 310) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0028409 k( 311) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0028409 k( 312) = ( 0.4507576 0.2602450 0.3649492), wk = 0.0028409 k( 313) = ( 0.4469697 0.2580581 0.3773204), wk = 0.0028409 k( 314) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0028409 k( 315) = ( 0.4393939 0.2536842 0.4020627), wk = 0.0028409 k( 316) = ( 0.4356061 0.2514973 0.4144339), wk = 0.0028409 k( 317) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0028409 k( 318) = ( 0.4280303 0.2471234 0.4391762), wk = 0.0028409 k( 319) = ( 0.4242424 0.2449365 0.4515474), wk = 0.0028409 k( 320) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0028409 k( 321) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0028409 k( 322) = ( 0.4128788 0.2383757 0.4886608), wk = 0.0028409 k( 323) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0028409 k( 324) = ( 0.4053030 0.2340018 0.5134032), wk = 0.0028409 k( 325) = ( 0.4015151 0.2318149 0.5257743), wk = 0.0028409 k( 326) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0028409 k( 327) = ( 0.3939394 0.2274410 0.5505166), wk = 0.0028409 k( 328) = ( 0.3901515 0.2252541 0.5628878), wk = 0.0028409 k( 329) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0028409 k( 330) = ( 0.3825758 0.2208802 0.5876301), wk = 0.0028409 k( 331) = ( 0.3787879 0.2186933 0.6000013), wk = 0.0028409 k( 332) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0028409 k( 333) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0028409 k( 334) = ( 0.6184211 -0.0835638 0.4082483), wk = 0.0028409 k( 335) = ( 0.6118421 -0.0949589 0.4082483), wk = 0.0028409 k( 336) = ( 0.6052632 -0.1063540 0.4082483), wk = 0.0028409 k( 337) = ( 0.5986842 -0.1177491 0.4082483), wk = 0.0028409 k( 338) = ( 0.5921053 -0.1291441 0.4082483), wk = 0.0028409 k( 339) = ( 0.5855263 -0.1405392 0.4082483), wk = 0.0028409 k( 340) = ( 0.5789474 -0.1519343 0.4082483), wk = 0.0028409 k( 341) = ( 0.5723684 -0.1633294 0.4082483), wk = 0.0028409 k( 342) = ( 0.5657895 -0.1747244 0.4082483), wk = 0.0028409 k( 343) = ( 0.5592105 -0.1861195 0.4082483), wk = 0.0028409 k( 344) = ( 0.5526316 -0.1975146 0.4082483), wk = 0.0028409 k( 345) = ( 0.5460526 -0.2089096 0.4082483), wk = 0.0028409 k( 346) = ( 0.5394737 -0.2203047 0.4082483), wk = 0.0028409 k( 347) = ( 0.5328947 -0.2316998 0.4082483), wk = 0.0028409 k( 348) = ( 0.5263158 -0.2430948 0.4082483), wk = 0.0028409 k( 349) = ( 0.5197368 -0.2544899 0.4082483), wk = 0.0028409 k( 350) = ( 0.5131579 -0.2658850 0.4082483), wk = 0.0028409 k( 351) = ( 0.5065789 -0.2772801 0.4082483), wk = 0.0028409 k( 352) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0094340 0.0000000 0.0094340), wk = 0.0028409 k( 3) = ( 0.0188679 0.0000000 0.0188679), wk = 0.0028409 k( 4) = ( 0.0283019 0.0000000 0.0283019), wk = 0.0028409 k( 5) = ( 0.0377359 0.0000000 0.0377359), wk = 0.0028409 k( 6) = ( 0.0471698 0.0000000 0.0471698), wk = 0.0028409 k( 7) = ( 0.0566038 0.0000000 0.0566038), wk = 0.0028409 k( 8) = ( 0.0660377 0.0000000 0.0660377), wk = 0.0028409 k( 9) = ( 0.0754717 0.0000000 0.0754717), wk = 0.0028409 k( 10) = ( 0.0849057 0.0000000 0.0849057), wk = 0.0028409 k( 11) = ( 0.0943396 0.0000000 0.0943396), wk = 0.0028409 k( 12) = ( 0.1037736 0.0000000 0.1037736), wk = 0.0028409 k( 13) = ( 0.1132076 0.0000000 0.1132075), wk = 0.0028409 k( 14) = ( 0.1226415 0.0000000 0.1226415), wk = 0.0028409 k( 15) = ( 0.1320755 0.0000000 0.1320755), wk = 0.0028409 k( 16) = ( 0.1415094 0.0000000 0.1415094), wk = 0.0028409 k( 17) = ( 0.1509434 0.0000000 0.1509434), wk = 0.0028409 k( 18) = ( 0.1603774 0.0000000 0.1603774), wk = 0.0028409 k( 19) = ( 0.1698113 0.0000000 0.1698113), wk = 0.0028409 k( 20) = ( 0.1792453 0.0000000 0.1792453), wk = 0.0028409 k( 21) = ( 0.1886792 0.0000000 0.1886793), wk = 0.0028409 k( 22) = ( 0.1981132 0.0000000 0.1981132), wk = 0.0028409 k( 23) = ( 0.2075472 0.0000000 0.2075472), wk = 0.0028409 k( 24) = ( 0.2169811 0.0000000 0.2169811), wk = 0.0028409 k( 25) = ( 0.2264151 0.0000000 0.2264151), wk = 0.0028409 k( 26) = ( 0.2358491 0.0000000 0.2358491), wk = 0.0028409 k( 27) = ( 0.2452830 0.0000000 0.2452830), wk = 0.0028409 k( 28) = ( 0.2547170 0.0000000 0.2547170), wk = 0.0028409 k( 29) = ( 0.2641509 0.0000000 0.2641509), wk = 0.0028409 k( 30) = ( 0.2735849 0.0000000 0.2735849), wk = 0.0028409 k( 31) = ( 0.2830189 0.0000000 0.2830189), wk = 0.0028409 k( 32) = ( 0.2924528 0.0000000 0.2924528), wk = 0.0028409 k( 33) = ( 0.3018868 0.0000000 0.3018868), wk = 0.0028409 k( 34) = ( 0.3113207 0.0000000 0.3113207), wk = 0.0028409 k( 35) = ( 0.3207547 0.0000000 0.3207547), wk = 0.0028409 k( 36) = ( 0.3301887 0.0000000 0.3301887), wk = 0.0028409 k( 37) = ( 0.3396226 0.0000000 0.3396226), wk = 0.0028409 k( 38) = ( 0.3490566 0.0000000 0.3490566), wk = 0.0028409 k( 39) = ( 0.3584906 0.0000000 0.3584906), wk = 0.0028409 k( 40) = ( 0.3679245 0.0000000 0.3679245), wk = 0.0028409 k( 41) = ( 0.3773585 0.0000000 0.3773585), wk = 0.0028409 k( 42) = ( 0.3867925 0.0000000 0.3867925), wk = 0.0028409 k( 43) = ( 0.3962264 0.0000000 0.3962264), wk = 0.0028409 k( 44) = ( 0.4056604 0.0000000 0.4056604), wk = 0.0028409 k( 45) = ( 0.4150943 0.0000000 0.4150943), wk = 0.0028409 k( 46) = ( 0.4245283 0.0000000 0.4245283), wk = 0.0028409 k( 47) = ( 0.4339623 0.0000000 0.4339623), wk = 0.0028409 k( 48) = ( 0.4433962 0.0000000 0.4433962), wk = 0.0028409 k( 49) = ( 0.4528302 0.0000000 0.4528302), wk = 0.0028409 k( 50) = ( 0.4622641 0.0000000 0.4622641), wk = 0.0028409 k( 51) = ( 0.4716981 0.0000000 0.4716981), wk = 0.0028409 k( 52) = ( 0.4811321 0.0000000 0.4811321), wk = 0.0028409 k( 53) = ( 0.4905660 0.0000000 0.4905660), wk = 0.0028409 k( 54) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 55) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 k( 56) = ( 0.5000000 0.0092593 0.5092593), wk = 0.0028409 k( 57) = ( 0.5000000 0.0185185 0.5185185), wk = 0.0028409 k( 58) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0028409 k( 59) = ( 0.5000000 0.0370370 0.5370370), wk = 0.0028409 k( 60) = ( 0.5000000 0.0462963 0.5462963), wk = 0.0028409 k( 61) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0028409 k( 62) = ( 0.5000000 0.0648148 0.5648148), wk = 0.0028409 k( 63) = ( 0.5000000 0.0740741 0.5740741), wk = 0.0028409 k( 64) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0028409 k( 65) = ( 0.5000000 0.0925926 0.5925926), wk = 0.0028409 k( 66) = ( 0.5000000 0.1018519 0.6018518), wk = 0.0028409 k( 67) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0028409 k( 68) = ( 0.5000000 0.1203704 0.6203704), wk = 0.0028409 k( 69) = ( 0.5000000 0.1296296 0.6296296), wk = 0.0028409 k( 70) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0028409 k( 71) = ( 0.5000000 0.1481482 0.6481482), wk = 0.0028409 k( 72) = ( 0.5000000 0.1574074 0.6574074), wk = 0.0028409 k( 73) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0028409 k( 74) = ( 0.5000000 0.1759259 0.6759259), wk = 0.0028409 k( 75) = ( 0.5000000 0.1851852 0.6851852), wk = 0.0028409 k( 76) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0028409 k( 77) = ( 0.5000000 0.2037037 0.7037037), wk = 0.0028409 k( 78) = ( 0.5000000 0.2129630 0.7129630), wk = 0.0028409 k( 79) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0028409 k( 80) = ( 0.5000000 0.2314815 0.7314815), wk = 0.0028409 k( 81) = ( 0.5000000 0.2407407 0.7407407), wk = 0.0028409 k( 82) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 83) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 84) = ( 0.4934211 0.2565789 0.7500000), wk = 0.0028409 k( 85) = ( 0.4868421 0.2631579 0.7500000), wk = 0.0028409 k( 86) = ( 0.4802632 0.2697368 0.7500000), wk = 0.0028409 k( 87) = ( 0.4736842 0.2763158 0.7500000), wk = 0.0028409 k( 88) = ( 0.4671053 0.2828947 0.7500000), wk = 0.0028409 k( 89) = ( 0.4605263 0.2894737 0.7500000), wk = 0.0028409 k( 90) = ( 0.4539474 0.2960526 0.7500000), wk = 0.0028409 k( 91) = ( 0.4473684 0.3026316 0.7500000), wk = 0.0028409 k( 92) = ( 0.4407895 0.3092105 0.7500000), wk = 0.0028409 k( 93) = ( 0.4342105 0.3157895 0.7500000), wk = 0.0028409 k( 94) = ( 0.4276316 0.3223684 0.7500000), wk = 0.0028409 k( 95) = ( 0.4210526 0.3289474 0.7500000), wk = 0.0028409 k( 96) = ( 0.4144737 0.3355263 0.7500000), wk = 0.0028409 k( 97) = ( 0.4078947 0.3421053 0.7500000), wk = 0.0028409 k( 98) = ( 0.4013158 0.3486842 0.7500000), wk = 0.0028409 k( 99) = ( 0.3947368 0.3552632 0.7500000), wk = 0.0028409 k( 100) = ( 0.3881579 0.3618421 0.7500000), wk = 0.0028409 k( 101) = ( 0.3815789 0.3684211 0.7500000), wk = 0.0028409 k( 102) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 103) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 104) = ( 0.3683036 0.3683036 0.7366071), wk = 0.0028409 k( 105) = ( 0.3616071 0.3616071 0.7232143), wk = 0.0028409 k( 106) = ( 0.3549107 0.3549107 0.7098214), wk = 0.0028409 k( 107) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0028409 k( 108) = ( 0.3415179 0.3415179 0.6830357), wk = 0.0028409 k( 109) = ( 0.3348214 0.3348214 0.6696429), wk = 0.0028409 k( 110) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0028409 k( 111) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0028409 k( 112) = ( 0.3147321 0.3147321 0.6294643), wk = 0.0028409 k( 113) = ( 0.3080357 0.3080357 0.6160714), wk = 0.0028409 k( 114) = ( 0.3013393 0.3013393 0.6026786), wk = 0.0028409 k( 115) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0028409 k( 116) = ( 0.2879464 0.2879464 0.5758929), wk = 0.0028409 k( 117) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0028409 k( 118) = ( 0.2745536 0.2745536 0.5491071), wk = 0.0028409 k( 119) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0028409 k( 120) = ( 0.2611607 0.2611607 0.5223214), wk = 0.0028409 k( 121) = ( 0.2544643 0.2544643 0.5089286), wk = 0.0028409 k( 122) = ( 0.2477679 0.2477679 0.4955357), wk = 0.0028409 k( 123) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0028409 k( 124) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0028409 k( 125) = ( 0.2276786 0.2276786 0.4553571), wk = 0.0028409 k( 126) = ( 0.2209821 0.2209821 0.4419643), wk = 0.0028409 k( 127) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0028409 k( 128) = ( 0.2075893 0.2075893 0.4151786), wk = 0.0028409 k( 129) = ( 0.2008929 0.2008929 0.4017857), wk = 0.0028409 k( 130) = ( 0.1941964 0.1941964 0.3883929), wk = 0.0028409 k( 131) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0028409 k( 132) = ( 0.1808036 0.1808036 0.3616071), wk = 0.0028409 k( 133) = ( 0.1741071 0.1741071 0.3482143), wk = 0.0028409 k( 134) = ( 0.1674107 0.1674107 0.3348214), wk = 0.0028409 k( 135) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0028409 k( 136) = ( 0.1540179 0.1540179 0.3080357), wk = 0.0028409 k( 137) = ( 0.1473214 0.1473214 0.2946429), wk = 0.0028409 k( 138) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0028409 k( 139) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0028409 k( 140) = ( 0.1272321 0.1272321 0.2544643), wk = 0.0028409 k( 141) = ( 0.1205357 0.1205357 0.2410714), wk = 0.0028409 k( 142) = ( 0.1138393 0.1138393 0.2276786), wk = 0.0028409 k( 143) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0028409 k( 144) = ( 0.1004464 0.1004464 0.2008929), wk = 0.0028409 k( 145) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0028409 k( 146) = ( 0.0870536 0.0870536 0.1741071), wk = 0.0028409 k( 147) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0028409 k( 148) = ( 0.0736607 0.0736607 0.1473214), wk = 0.0028409 k( 149) = ( 0.0669643 0.0669643 0.1339286), wk = 0.0028409 k( 150) = ( 0.0602679 0.0602679 0.1205357), wk = 0.0028409 k( 151) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0028409 k( 152) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0028409 k( 153) = ( 0.0401786 0.0401786 0.0803571), wk = 0.0028409 k( 154) = ( 0.0334821 0.0334821 0.0669643), wk = 0.0028409 k( 155) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0028409 k( 156) = ( 0.0200893 0.0200893 0.0401786), wk = 0.0028409 k( 157) = ( 0.0133929 0.0133929 0.0267857), wk = 0.0028409 k( 158) = ( 0.0066964 0.0066964 0.0133929), wk = 0.0028409 k( 159) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 160) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 161) = ( 0.0108696 0.0108696 0.0108696), wk = 0.0028409 k( 162) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0028409 k( 163) = ( 0.0326087 0.0326087 0.0326087), wk = 0.0028409 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0028409 k( 165) = ( 0.0543478 0.0543478 0.0543478), wk = 0.0028409 k( 166) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0028409 k( 167) = ( 0.0760870 0.0760870 0.0760870), wk = 0.0028409 k( 168) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0028409 k( 169) = ( 0.0978261 0.0978261 0.0978261), wk = 0.0028409 k( 170) = ( 0.1086957 0.1086957 0.1086956), wk = 0.0028409 k( 171) = ( 0.1195652 0.1195652 0.1195652), wk = 0.0028409 k( 172) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0028409 k( 173) = ( 0.1413043 0.1413043 0.1413043), wk = 0.0028409 k( 174) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0028409 k( 175) = ( 0.1630435 0.1630435 0.1630435), wk = 0.0028409 k( 176) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0028409 k( 177) = ( 0.1847826 0.1847826 0.1847826), wk = 0.0028409 k( 178) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0028409 k( 179) = ( 0.2065217 0.2065217 0.2065217), wk = 0.0028409 k( 180) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0028409 k( 181) = ( 0.2282609 0.2282609 0.2282609), wk = 0.0028409 k( 182) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0028409 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028409 k( 184) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0028409 k( 185) = ( 0.2717391 0.2717391 0.2717391), wk = 0.0028409 k( 186) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0028409 k( 187) = ( 0.2934783 0.2934783 0.2934783), wk = 0.0028409 k( 188) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0028409 k( 189) = ( 0.3152174 0.3152174 0.3152174), wk = 0.0028409 k( 190) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0028409 k( 191) = ( 0.3369565 0.3369565 0.3369565), wk = 0.0028409 k( 192) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0028409 k( 193) = ( 0.3586956 0.3586956 0.3586956), wk = 0.0028409 k( 194) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0028409 k( 195) = ( 0.3804348 0.3804348 0.3804348), wk = 0.0028409 k( 196) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0028409 k( 197) = ( 0.4021739 0.4021739 0.4021739), wk = 0.0028409 k( 198) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0028409 k( 199) = ( 0.4239130 0.4239130 0.4239130), wk = 0.0028409 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0028409 k( 201) = ( 0.4456522 0.4456522 0.4456522), wk = 0.0028409 k( 202) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0028409 k( 203) = ( 0.4673913 0.4673913 0.4673913), wk = 0.0028409 k( 204) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0028409 k( 205) = ( 0.4891304 0.4891304 0.4891304), wk = 0.0028409 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 207) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 208) = ( 0.5037879 0.4924242 0.5037879), wk = 0.0028409 k( 209) = ( 0.5075758 0.4848485 0.5075758), wk = 0.0028409 k( 210) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0028409 k( 211) = ( 0.5151515 0.4696970 0.5151515), wk = 0.0028409 k( 212) = ( 0.5189394 0.4621212 0.5189394), wk = 0.0028409 k( 213) = ( 0.5227273 0.4545455 0.5227273), wk = 0.0028409 k( 214) = ( 0.5265152 0.4469697 0.5265152), wk = 0.0028409 k( 215) = ( 0.5303030 0.4393939 0.5303030), wk = 0.0028409 k( 216) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0028409 k( 217) = ( 0.5378788 0.4242424 0.5378788), wk = 0.0028409 k( 218) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0028409 k( 219) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0028409 k( 220) = ( 0.5492424 0.4015151 0.5492424), wk = 0.0028409 k( 221) = ( 0.5530303 0.3939394 0.5530303), wk = 0.0028409 k( 222) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0028409 k( 223) = ( 0.5606061 0.3787879 0.5606061), wk = 0.0028409 k( 224) = ( 0.5643939 0.3712121 0.5643939), wk = 0.0028409 k( 225) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0028409 k( 226) = ( 0.5719697 0.3560606 0.5719697), wk = 0.0028409 k( 227) = ( 0.5757576 0.3484849 0.5757576), wk = 0.0028409 k( 228) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0028409 k( 229) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0028409 k( 230) = ( 0.5871212 0.3257576 0.5871212), wk = 0.0028409 k( 231) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0028409 k( 232) = ( 0.5946970 0.3106061 0.5946970), wk = 0.0028409 k( 233) = ( 0.5984848 0.3030303 0.5984848), wk = 0.0028409 k( 234) = ( 0.6022727 0.2954546 0.6022727), wk = 0.0028409 k( 235) = ( 0.6060606 0.2878788 0.6060606), wk = 0.0028409 k( 236) = ( 0.6098485 0.2803030 0.6098485), wk = 0.0028409 k( 237) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0028409 k( 238) = ( 0.6174242 0.2651515 0.6174242), wk = 0.0028409 k( 239) = ( 0.6212121 0.2575758 0.6212121), wk = 0.0028409 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 242) = ( 0.6184211 0.2500000 0.6315789), wk = 0.0028409 k( 243) = ( 0.6118421 0.2500000 0.6381579), wk = 0.0028409 k( 244) = ( 0.6052632 0.2500000 0.6447368), wk = 0.0028409 k( 245) = ( 0.5986842 0.2500000 0.6513158), wk = 0.0028409 k( 246) = ( 0.5921053 0.2500000 0.6578947), wk = 0.0028409 k( 247) = ( 0.5855263 0.2500000 0.6644737), wk = 0.0028409 k( 248) = ( 0.5789474 0.2500000 0.6710526), wk = 0.0028409 k( 249) = ( 0.5723684 0.2500000 0.6776316), wk = 0.0028409 k( 250) = ( 0.5657895 0.2500000 0.6842105), wk = 0.0028409 k( 251) = ( 0.5592105 0.2500000 0.6907895), wk = 0.0028409 k( 252) = ( 0.5526316 0.2500000 0.6973684), wk = 0.0028409 k( 253) = ( 0.5460526 0.2500000 0.7039474), wk = 0.0028409 k( 254) = ( 0.5394737 0.2500000 0.7105263), wk = 0.0028409 k( 255) = ( 0.5328947 0.2500000 0.7171053), wk = 0.0028409 k( 256) = ( 0.5263158 0.2500000 0.7236842), wk = 0.0028409 k( 257) = ( 0.5197368 0.2500000 0.7302632), wk = 0.0028409 k( 258) = ( 0.5131579 0.2500000 0.7368421), wk = 0.0028409 k( 259) = ( 0.5065789 0.2500000 0.7434211), wk = 0.0028409 k( 260) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 261) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0028409 k( 262) = ( 0.5000000 0.2567568 0.7432432), wk = 0.0028409 k( 263) = ( 0.5000000 0.2635135 0.7364865), wk = 0.0028409 k( 264) = ( 0.5000000 0.2702703 0.7297297), wk = 0.0028409 k( 265) = ( 0.5000000 0.2770270 0.7229730), wk = 0.0028409 k( 266) = ( 0.5000000 0.2837838 0.7162162), wk = 0.0028409 k( 267) = ( 0.5000000 0.2905405 0.7094595), wk = 0.0028409 k( 268) = ( 0.5000000 0.2972973 0.7027027), wk = 0.0028409 k( 269) = ( 0.5000000 0.3040541 0.6959460), wk = 0.0028409 k( 270) = ( 0.5000000 0.3108108 0.6891892), wk = 0.0028409 k( 271) = ( 0.5000000 0.3175676 0.6824324), wk = 0.0028409 k( 272) = ( 0.5000000 0.3243243 0.6756757), wk = 0.0028409 k( 273) = ( 0.5000000 0.3310811 0.6689189), wk = 0.0028409 k( 274) = ( 0.5000000 0.3378378 0.6621622), wk = 0.0028409 k( 275) = ( 0.5000000 0.3445946 0.6554054), wk = 0.0028409 k( 276) = ( 0.5000000 0.3513514 0.6486487), wk = 0.0028409 k( 277) = ( 0.5000000 0.3581081 0.6418919), wk = 0.0028409 k( 278) = ( 0.5000000 0.3648649 0.6351351), wk = 0.0028409 k( 279) = ( 0.5000000 0.3716216 0.6283784), wk = 0.0028409 k( 280) = ( 0.5000000 0.3783784 0.6216216), wk = 0.0028409 k( 281) = ( 0.5000000 0.3851351 0.6148649), wk = 0.0028409 k( 282) = ( 0.5000000 0.3918919 0.6081081), wk = 0.0028409 k( 283) = ( 0.5000000 0.3986486 0.6013513), wk = 0.0028409 k( 284) = ( 0.5000000 0.4054054 0.5945946), wk = 0.0028409 k( 285) = ( 0.5000000 0.4121622 0.5878378), wk = 0.0028409 k( 286) = ( 0.5000000 0.4189189 0.5810811), wk = 0.0028409 k( 287) = ( 0.5000000 0.4256757 0.5743243), wk = 0.0028409 k( 288) = ( 0.5000000 0.4324324 0.5675676), wk = 0.0028409 k( 289) = ( 0.5000000 0.4391892 0.5608108), wk = 0.0028409 k( 290) = ( 0.5000000 0.4459459 0.5540540), wk = 0.0028409 k( 291) = ( 0.5000000 0.4527027 0.5472973), wk = 0.0028409 k( 292) = ( 0.5000000 0.4594595 0.5405405), wk = 0.0028409 k( 293) = ( 0.5000000 0.4662162 0.5337838), wk = 0.0028409 k( 294) = ( 0.5000000 0.4729730 0.5270270), wk = 0.0028409 k( 295) = ( 0.5000000 0.4797297 0.5202703), wk = 0.0028409 k( 296) = ( 0.5000000 0.4864865 0.5135135), wk = 0.0028409 k( 297) = ( 0.5000000 0.4932432 0.5067568), wk = 0.0028409 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 299) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 300) = ( 0.4962121 0.4962121 0.5075758), wk = 0.0028409 k( 301) = ( 0.4924242 0.4924242 0.5151515), wk = 0.0028409 k( 302) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0028409 k( 303) = ( 0.4848485 0.4848485 0.5303030), wk = 0.0028409 k( 304) = ( 0.4810606 0.4810606 0.5378788), wk = 0.0028409 k( 305) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0028409 k( 306) = ( 0.4734849 0.4734849 0.5530303), wk = 0.0028409 k( 307) = ( 0.4696970 0.4696970 0.5606061), wk = 0.0028409 k( 308) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0028409 k( 309) = ( 0.4621212 0.4621212 0.5757576), wk = 0.0028409 k( 310) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0028409 k( 311) = ( 0.4545455 0.4545455 0.5909091), wk = 0.0028409 k( 312) = ( 0.4507576 0.4507576 0.5984848), wk = 0.0028409 k( 313) = ( 0.4469697 0.4469697 0.6060606), wk = 0.0028409 k( 314) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0028409 k( 315) = ( 0.4393939 0.4393939 0.6212121), wk = 0.0028409 k( 316) = ( 0.4356061 0.4356061 0.6287879), wk = 0.0028409 k( 317) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0028409 k( 318) = ( 0.4280303 0.4280303 0.6439394), wk = 0.0028409 k( 319) = ( 0.4242424 0.4242424 0.6515152), wk = 0.0028409 k( 320) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0028409 k( 321) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0028409 k( 322) = ( 0.4128788 0.4128788 0.6742424), wk = 0.0028409 k( 323) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0028409 k( 324) = ( 0.4053030 0.4053030 0.6893939), wk = 0.0028409 k( 325) = ( 0.4015151 0.4015151 0.6969697), wk = 0.0028409 k( 326) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0028409 k( 327) = ( 0.3939394 0.3939394 0.7121212), wk = 0.0028409 k( 328) = ( 0.3901515 0.3901515 0.7196970), wk = 0.0028409 k( 329) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0028409 k( 330) = ( 0.3825758 0.3825758 0.7348485), wk = 0.0028409 k( 331) = ( 0.3787879 0.3787879 0.7424242), wk = 0.0028409 k( 332) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0028409 k( 333) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0028409 k( 334) = ( 0.6184211 0.2368421 0.6184211), wk = 0.0028409 k( 335) = ( 0.6118421 0.2236842 0.6118421), wk = 0.0028409 k( 336) = ( 0.6052632 0.2105263 0.6052632), wk = 0.0028409 k( 337) = ( 0.5986842 0.1973684 0.5986842), wk = 0.0028409 k( 338) = ( 0.5921053 0.1842105 0.5921053), wk = 0.0028409 k( 339) = ( 0.5855263 0.1710526 0.5855263), wk = 0.0028409 k( 340) = ( 0.5789474 0.1578947 0.5789474), wk = 0.0028409 k( 341) = ( 0.5723684 0.1447368 0.5723684), wk = 0.0028409 k( 342) = ( 0.5657895 0.1315790 0.5657895), wk = 0.0028409 k( 343) = ( 0.5592105 0.1184211 0.5592105), wk = 0.0028409 k( 344) = ( 0.5526316 0.1052632 0.5526316), wk = 0.0028409 k( 345) = ( 0.5460526 0.0921053 0.5460526), wk = 0.0028409 k( 346) = ( 0.5394737 0.0789474 0.5394737), wk = 0.0028409 k( 347) = ( 0.5328947 0.0657895 0.5328947), wk = 0.0028409 k( 348) = ( 0.5263158 0.0526316 0.5263158), wk = 0.0028409 k( 349) = ( 0.5197368 0.0394737 0.5197368), wk = 0.0028409 k( 350) = ( 0.5131579 0.0263158 0.5131579), wk = 0.0028409 k( 351) = ( 0.5065789 0.0131579 0.5065789), wk = 0.0028409 k( 352) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028409 Dense grid: 11575 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8873 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 64, 18) NL pseudopotentials 0.02 Mb ( 32, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 325) G-vector shells 0.00 Mb ( 135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 64, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 48, 2, 18) The potential is recalculated from file : ./GeTe.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.2 secs Computing kpt #: 8 total cpu time spent up to now is 2.3 secs Computing kpt #: 9 total cpu time spent up to now is 2.4 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.6 secs Computing kpt #: 13 total cpu time spent up to now is 2.7 secs Computing kpt #: 14 total cpu time spent up to now is 2.8 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 2.9 secs Computing kpt #: 17 total cpu time spent up to now is 3.0 secs Computing kpt #: 18 total cpu time spent up to now is 3.1 secs Computing kpt #: 19 total cpu time spent up to now is 3.1 secs Computing kpt #: 20 total cpu time spent up to now is 3.2 secs Computing kpt #: 21 total cpu time spent up to now is 3.3 secs Computing kpt #: 22 total cpu time spent up to now is 3.4 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.5 secs Computing kpt #: 25 total cpu time spent up to now is 3.5 secs Computing kpt #: 26 total cpu time spent up to now is 3.6 secs Computing kpt #: 27 total cpu time spent up to now is 3.7 secs Computing kpt #: 28 total cpu time spent up to now is 3.7 secs Computing kpt #: 29 total cpu time spent up to now is 3.8 secs Computing kpt #: 30 total cpu time spent up to now is 3.8 secs Computing kpt #: 31 total cpu time spent up to now is 3.9 secs Computing kpt #: 32 total cpu time spent up to now is 4.0 secs Computing kpt #: 33 total cpu time spent up to now is 4.0 secs Computing kpt #: 34 total cpu time spent up to now is 4.1 secs Computing kpt #: 35 total cpu time spent up to now is 4.1 secs Computing kpt #: 36 total cpu time spent up to now is 4.2 secs Computing kpt #: 37 total cpu time spent up to now is 4.3 secs Computing kpt #: 38 total cpu time spent up to now is 4.3 secs Computing kpt #: 39 total cpu time spent up to now is 4.4 secs Computing kpt #: 40 total cpu time spent up to now is 4.4 secs Computing kpt #: 41 total cpu time spent up to now is 4.5 secs Computing kpt #: 42 total cpu time spent up to now is 4.6 secs Computing kpt #: 43 total cpu time spent up to now is 4.6 secs Computing kpt #: 44 total cpu time spent up to now is 4.7 secs Computing kpt #: 45 total cpu time spent up to now is 4.7 secs Computing kpt #: 46 total cpu time spent up to now is 4.8 secs Computing kpt #: 47 total cpu time spent up to now is 4.8 secs Computing kpt #: 48 total cpu time spent up to now is 4.9 secs Computing kpt #: 49 total cpu time spent up to now is 5.0 secs Computing kpt #: 50 total cpu time spent up to now is 5.0 secs Computing kpt #: 51 total cpu time spent up to now is 5.1 secs Computing kpt #: 52 total cpu time spent up to now is 5.1 secs Computing kpt #: 53 total cpu time spent up to now is 5.2 secs Computing kpt #: 54 total cpu time spent up to now is 5.3 secs Computing kpt #: 55 total cpu time spent up to now is 5.3 secs Computing kpt #: 56 total cpu time spent up to now is 5.4 secs Computing kpt #: 57 total cpu time spent up to now is 5.4 secs Computing kpt #: 58 total cpu time spent up to now is 5.5 secs Computing kpt #: 59 total cpu time spent up to now is 5.5 secs Computing kpt #: 60 total cpu time spent up to now is 5.6 secs Computing kpt #: 61 total cpu time spent up to now is 5.6 secs Computing kpt #: 62 total cpu time spent up to now is 5.7 secs Computing kpt #: 63 total cpu time spent up to now is 5.8 secs Computing kpt #: 64 total cpu time spent up to now is 5.8 secs Computing kpt #: 65 total cpu time spent up to now is 5.9 secs Computing kpt #: 66 total cpu time spent up to now is 5.9 secs Computing kpt #: 67 total cpu time spent up to now is 6.0 secs Computing kpt #: 68 total cpu time spent up to now is 6.0 secs Computing kpt #: 69 total cpu time spent up to now is 6.1 secs Computing kpt #: 70 total cpu time spent up to now is 6.2 secs Computing kpt #: 71 total cpu time spent up to now is 6.2 secs Computing kpt #: 72 total cpu time spent up to now is 6.3 secs Computing kpt #: 73 total cpu time spent up to now is 6.3 secs Computing kpt #: 74 total cpu time spent up to now is 6.4 secs Computing kpt #: 75 total cpu time spent up to now is 6.5 secs Computing kpt #: 76 total cpu time spent up to now is 6.5 secs Computing kpt #: 77 total cpu time spent up to now is 6.6 secs Computing kpt #: 78 total cpu time spent up to now is 6.7 secs Computing kpt #: 79 total cpu time spent up to now is 6.8 secs Computing kpt #: 80 total cpu time spent up to now is 6.8 secs Computing kpt #: 81 total cpu time spent up to now is 6.9 secs Computing kpt #: 82 total cpu time spent up to now is 7.0 secs Computing kpt #: 83 total cpu time spent up to now is 7.1 secs Computing kpt #: 84 total cpu time spent up to now is 7.2 secs Computing kpt #: 85 total cpu time spent up to now is 7.3 secs Computing kpt #: 86 total cpu time spent up to now is 7.4 secs Computing kpt #: 87 total cpu time spent up to now is 7.4 secs Computing kpt #: 88 total cpu time spent up to now is 7.5 secs Computing kpt #: 89 total cpu time spent up to now is 7.6 secs Computing kpt #: 90 total cpu time spent up to now is 7.6 secs Computing kpt #: 91 total cpu time spent up to now is 7.7 secs Computing kpt #: 92 total cpu time spent up to now is 7.8 secs Computing kpt #: 93 total cpu time spent up to now is 7.8 secs Computing kpt #: 94 total cpu time spent up to now is 7.9 secs Computing kpt #: 95 total cpu time spent up to now is 8.0 secs Computing kpt #: 96 total cpu time spent up to now is 8.0 secs Computing kpt #: 97 total cpu time spent up to now is 8.1 secs Computing kpt #: 98 total cpu time spent up to now is 8.2 secs Computing kpt #: 99 total cpu time spent up to now is 8.2 secs Computing kpt #: 100 total cpu time spent up to now is 8.3 secs Computing kpt #: 101 total cpu time spent up to now is 8.4 secs Computing kpt #: 102 total cpu time spent up to now is 8.4 secs Computing kpt #: 103 total cpu time spent up to now is 8.5 secs Computing kpt #: 104 total cpu time spent up to now is 8.5 secs Computing kpt #: 105 total cpu time spent up to now is 8.6 secs Computing kpt #: 106 total cpu time spent up to now is 8.7 secs Computing kpt #: 107 total cpu time spent up to now is 8.7 secs Computing kpt #: 108 total cpu time spent up to now is 8.8 secs Computing kpt #: 109 total cpu time spent up to now is 8.9 secs Computing kpt #: 110 total cpu time spent up to now is 8.9 secs Computing kpt #: 111 total cpu time spent up to now is 9.0 secs Computing kpt #: 112 total cpu time spent up to now is 9.1 secs Computing kpt #: 113 total cpu time spent up to now is 9.1 secs Computing kpt #: 114 total cpu time spent up to now is 9.2 secs Computing kpt #: 115 total cpu time spent up to now is 9.3 secs Computing kpt #: 116 total cpu time spent up to now is 9.4 secs Computing kpt #: 117 total cpu time spent up to now is 9.5 secs Computing kpt #: 118 total cpu time spent up to now is 9.5 secs Computing kpt #: 119 total cpu time spent up to now is 9.6 secs Computing kpt #: 120 total cpu time spent up to now is 9.7 secs Computing kpt #: 121 total cpu time spent up to now is 9.8 secs Computing kpt #: 122 total cpu time spent up to now is 9.8 secs Computing kpt #: 123 total cpu time spent up to now is 9.9 secs Computing kpt #: 124 total cpu time spent up to now is 10.0 secs Computing kpt #: 125 total cpu time spent up to now is 10.0 secs Computing kpt #: 126 total cpu time spent up to now is 10.1 secs Computing kpt #: 127 total cpu time spent up to now is 10.2 secs Computing kpt #: 128 total cpu time spent up to now is 10.2 secs Computing kpt #: 129 total cpu time spent up to now is 10.3 secs Computing kpt #: 130 total cpu time spent up to now is 10.4 secs Computing kpt #: 131 total cpu time spent up to now is 10.4 secs Computing kpt #: 132 total cpu time spent up to now is 10.5 secs Computing kpt #: 133 total cpu time spent up to now is 10.6 secs Computing kpt #: 134 total cpu time spent up to now is 10.6 secs Computing kpt #: 135 total cpu time spent up to now is 10.7 secs Computing kpt #: 136 total cpu time spent up to now is 10.8 secs Computing kpt #: 137 total cpu time spent up to now is 10.9 secs Computing kpt #: 138 total cpu time spent up to now is 10.9 secs Computing kpt #: 139 total cpu time spent up to now is 11.0 secs Computing kpt #: 140 total cpu time spent up to now is 11.1 secs Computing kpt #: 141 total cpu time spent up to now is 11.1 secs Computing kpt #: 142 total cpu time spent up to now is 11.2 secs Computing kpt #: 143 total cpu time spent up to now is 11.3 secs Computing kpt #: 144 total cpu time spent up to now is 11.3 secs Computing kpt #: 145 total cpu time spent up to now is 11.4 secs Computing kpt #: 146 total cpu time spent up to now is 11.5 secs Computing kpt #: 147 total cpu time spent up to now is 11.6 secs Computing kpt #: 148 total cpu time spent up to now is 11.6 secs Computing kpt #: 149 total cpu time spent up to now is 11.7 secs Computing kpt #: 150 total cpu time spent up to now is 11.8 secs Computing kpt #: 151 total cpu time spent up to now is 11.9 secs Computing kpt #: 152 total cpu time spent up to now is 12.0 secs Computing kpt #: 153 total cpu time spent up to now is 12.1 secs Computing kpt #: 154 total cpu time spent up to now is 12.1 secs Computing kpt #: 155 total cpu time spent up to now is 12.2 secs Computing kpt #: 156 total cpu time spent up to now is 12.4 secs Computing kpt #: 157 total cpu time spent up to now is 12.5 secs Computing kpt #: 158 total cpu time spent up to now is 12.6 secs Computing kpt #: 159 total cpu time spent up to now is 12.7 secs Computing kpt #: 160 total cpu time spent up to now is 12.8 secs Computing kpt #: 161 total cpu time spent up to now is 12.9 secs Computing kpt #: 162 total cpu time spent up to now is 13.1 secs Computing kpt #: 163 total cpu time spent up to now is 13.2 secs Computing kpt #: 164 total cpu time spent up to now is 13.3 secs Computing kpt #: 165 total cpu time spent up to now is 13.4 secs Computing kpt #: 166 total cpu time spent up to now is 13.5 secs Computing kpt #: 167 total cpu time spent up to now is 13.5 secs Computing kpt #: 168 total cpu time spent up to now is 13.6 secs Computing kpt #: 169 total cpu time spent up to now is 13.7 secs Computing kpt #: 170 total cpu time spent up to now is 13.8 secs Computing kpt #: 171 total cpu time spent up to now is 13.9 secs Computing kpt #: 172 total cpu time spent up to now is 13.9 secs Computing kpt #: 173 total cpu time spent up to now is 14.0 secs Computing kpt #: 174 total cpu time spent up to now is 14.1 secs Computing kpt #: 175 total cpu time spent up to now is 14.2 secs Computing kpt #: 176 total cpu time spent up to now is 14.2 secs Computing kpt #: 177 total cpu time spent up to now is 14.3 secs Computing kpt #: 178 total cpu time spent up to now is 14.4 secs Computing kpt #: 179 total cpu time spent up to now is 14.4 secs Computing kpt #: 180 total cpu time spent up to now is 14.5 secs Computing kpt #: 181 total cpu time spent up to now is 14.6 secs Computing kpt #: 182 total cpu time spent up to now is 14.6 secs Computing kpt #: 183 total cpu time spent up to now is 14.7 secs Computing kpt #: 184 total cpu time spent up to now is 14.8 secs Computing kpt #: 185 total cpu time spent up to now is 14.8 secs Computing kpt #: 186 total cpu time spent up to now is 14.9 secs Computing kpt #: 187 total cpu time spent up to now is 15.0 secs Computing kpt #: 188 total cpu time spent up to now is 15.0 secs Computing kpt #: 189 total cpu time spent up to now is 15.1 secs Computing kpt #: 190 total cpu time spent up to now is 15.2 secs Computing kpt #: 191 total cpu time spent up to now is 15.2 secs Computing kpt #: 192 total cpu time spent up to now is 15.3 secs Computing kpt #: 193 total cpu time spent up to now is 15.3 secs Computing kpt #: 194 total cpu time spent up to now is 15.4 secs Computing kpt #: 195 total cpu time spent up to now is 15.5 secs Computing kpt #: 196 total cpu time spent up to now is 15.5 secs Computing kpt #: 197 total cpu time spent up to now is 15.6 secs Computing kpt #: 198 total cpu time spent up to now is 15.7 secs Computing kpt #: 199 total cpu time spent up to now is 15.7 secs Computing kpt #: 200 total cpu time spent up to now is 15.8 secs Computing kpt #: 201 total cpu time spent up to now is 15.9 secs Computing kpt #: 202 total cpu time spent up to now is 15.9 secs Computing kpt #: 203 total cpu time spent up to now is 16.0 secs Computing kpt #: 204 total cpu time spent up to now is 16.1 secs Computing kpt #: 205 total cpu time spent up to now is 16.1 secs Computing kpt #: 206 total cpu time spent up to now is 16.2 secs Computing kpt #: 207 total cpu time spent up to now is 16.3 secs Computing kpt #: 208 total cpu time spent up to now is 16.4 secs Computing kpt #: 209 total cpu time spent up to now is 16.5 secs Computing kpt #: 210 total cpu time spent up to now is 16.6 secs Computing kpt #: 211 total cpu time spent up to now is 16.7 secs Computing kpt #: 212 total cpu time spent up to now is 16.8 secs Computing kpt #: 213 total cpu time spent up to now is 16.9 secs Computing kpt #: 214 total cpu time spent up to now is 16.9 secs Computing kpt #: 215 total cpu time spent up to now is 17.0 secs Computing kpt #: 216 total cpu time spent up to now is 18.0 secs Computing kpt #: 217 total cpu time spent up to now is 18.1 secs Computing kpt #: 218 total cpu time spent up to now is 18.2 secs Computing kpt #: 219 total cpu time spent up to now is 18.3 secs Computing kpt #: 220 total cpu time spent up to now is 18.3 secs Computing kpt #: 221 total cpu time spent up to now is 18.4 secs Computing kpt #: 222 total cpu time spent up to now is 18.5 secs Computing kpt #: 223 total cpu time spent up to now is 18.5 secs Computing kpt #: 224 total cpu time spent up to now is 18.6 secs Computing kpt #: 225 total cpu time spent up to now is 18.7 secs Computing kpt #: 226 total cpu time spent up to now is 18.7 secs Computing kpt #: 227 total cpu time spent up to now is 18.8 secs Computing kpt #: 228 total cpu time spent up to now is 18.9 secs Computing kpt #: 229 total cpu time spent up to now is 18.9 secs Computing kpt #: 230 total cpu time spent up to now is 19.0 secs Computing kpt #: 231 total cpu time spent up to now is 19.1 secs Computing kpt #: 232 total cpu time spent up to now is 19.1 secs Computing kpt #: 233 total cpu time spent up to now is 19.2 secs Computing kpt #: 234 total cpu time spent up to now is 19.2 secs Computing kpt #: 235 total cpu time spent up to now is 19.3 secs Computing kpt #: 236 total cpu time spent up to now is 19.4 secs Computing kpt #: 237 total cpu time spent up to now is 19.4 secs Computing kpt #: 238 total cpu time spent up to now is 19.5 secs Computing kpt #: 239 total cpu time spent up to now is 19.6 secs Computing kpt #: 240 total cpu time spent up to now is 19.6 secs Computing kpt #: 241 total cpu time spent up to now is 19.7 secs Computing kpt #: 242 total cpu time spent up to now is 19.7 secs Computing kpt #: 243 total cpu time spent up to now is 19.8 secs Computing kpt #: 244 total cpu time spent up to now is 19.9 secs Computing kpt #: 245 total cpu time spent up to now is 19.9 secs Computing kpt #: 246 total cpu time spent up to now is 20.0 secs Computing kpt #: 247 total cpu time spent up to now is 20.1 secs Computing kpt #: 248 total cpu time spent up to now is 20.1 secs Computing kpt #: 249 total cpu time spent up to now is 20.2 secs Computing kpt #: 250 total cpu time spent up to now is 20.3 secs Computing kpt #: 251 total cpu time spent up to now is 20.3 secs Computing kpt #: 252 total cpu time spent up to now is 20.4 secs Computing kpt #: 253 total cpu time spent up to now is 20.5 secs Computing kpt #: 254 total cpu time spent up to now is 20.5 secs Computing kpt #: 255 total cpu time spent up to now is 20.6 secs Computing kpt #: 256 total cpu time spent up to now is 20.7 secs Computing kpt #: 257 total cpu time spent up to now is 20.8 secs Computing kpt #: 258 total cpu time spent up to now is 20.8 secs Computing kpt #: 259 total cpu time spent up to now is 20.9 secs Computing kpt #: 260 total cpu time spent up to now is 21.0 secs Computing kpt #: 261 total cpu time spent up to now is 21.1 secs Computing kpt #: 262 total cpu time spent up to now is 21.2 secs Computing kpt #: 263 total cpu time spent up to now is 21.2 secs Computing kpt #: 264 total cpu time spent up to now is 21.3 secs Computing kpt #: 265 total cpu time spent up to now is 21.4 secs Computing kpt #: 266 total cpu time spent up to now is 21.5 secs Computing kpt #: 267 total cpu time spent up to now is 21.6 secs Computing kpt #: 268 total cpu time spent up to now is 21.6 secs Computing kpt #: 269 total cpu time spent up to now is 21.7 secs Computing kpt #: 270 total cpu time spent up to now is 21.8 secs Computing kpt #: 271 total cpu time spent up to now is 21.9 secs Computing kpt #: 272 total cpu time spent up to now is 22.0 secs Computing kpt #: 273 total cpu time spent up to now is 22.0 secs Computing kpt #: 274 total cpu time spent up to now is 22.1 secs Computing kpt #: 275 total cpu time spent up to now is 22.2 secs Computing kpt #: 276 total cpu time spent up to now is 22.3 secs Computing kpt #: 277 total cpu time spent up to now is 22.3 secs Computing kpt #: 278 total cpu time spent up to now is 22.4 secs Computing kpt #: 279 total cpu time spent up to now is 22.5 secs Computing kpt #: 280 total cpu time spent up to now is 22.6 secs Computing kpt #: 281 total cpu time spent up to now is 22.6 secs Computing kpt #: 282 total cpu time spent up to now is 22.7 secs Computing kpt #: 283 total cpu time spent up to now is 22.8 secs Computing kpt #: 284 total cpu time spent up to now is 22.9 secs Computing kpt #: 285 total cpu time spent up to now is 23.0 secs Computing kpt #: 286 total cpu time spent up to now is 23.1 secs Computing kpt #: 287 total cpu time spent up to now is 23.1 secs Computing kpt #: 288 total cpu time spent up to now is 23.2 secs Computing kpt #: 289 total cpu time spent up to now is 23.3 secs Computing kpt #: 290 total cpu time spent up to now is 23.4 secs Computing kpt #: 291 total cpu time spent up to now is 23.5 secs Computing kpt #: 292 total cpu time spent up to now is 23.6 secs Computing kpt #: 293 total cpu time spent up to now is 23.7 secs Computing kpt #: 294 total cpu time spent up to now is 23.8 secs Computing kpt #: 295 total cpu time spent up to now is 23.9 secs Computing kpt #: 296 total cpu time spent up to now is 24.0 secs Computing kpt #: 297 total cpu time spent up to now is 24.1 secs Computing kpt #: 298 total cpu time spent up to now is 24.2 secs Computing kpt #: 299 total cpu time spent up to now is 24.3 secs Computing kpt #: 300 total cpu time spent up to now is 24.3 secs Computing kpt #: 301 total cpu time spent up to now is 24.5 secs Computing kpt #: 302 total cpu time spent up to now is 24.5 secs Computing kpt #: 303 total cpu time spent up to now is 24.6 secs Computing kpt #: 304 total cpu time spent up to now is 24.7 secs Computing kpt #: 305 total cpu time spent up to now is 24.8 secs Computing kpt #: 306 total cpu time spent up to now is 24.9 secs Computing kpt #: 307 total cpu time spent up to now is 25.0 secs Computing kpt #: 308 total cpu time spent up to now is 25.1 secs Computing kpt #: 309 total cpu time spent up to now is 25.1 secs Computing kpt #: 310 total cpu time spent up to now is 25.2 secs Computing kpt #: 311 total cpu time spent up to now is 25.3 secs Computing kpt #: 312 total cpu time spent up to now is 25.4 secs Computing kpt #: 313 total cpu time spent up to now is 25.4 secs Computing kpt #: 314 total cpu time spent up to now is 25.5 secs Computing kpt #: 315 total cpu time spent up to now is 25.6 secs Computing kpt #: 316 total cpu time spent up to now is 25.6 secs Computing kpt #: 317 total cpu time spent up to now is 25.7 secs Computing kpt #: 318 total cpu time spent up to now is 25.8 secs Computing kpt #: 319 total cpu time spent up to now is 25.8 secs Computing kpt #: 320 total cpu time spent up to now is 25.9 secs Computing kpt #: 321 total cpu time spent up to now is 26.0 secs Computing kpt #: 322 total cpu time spent up to now is 26.0 secs Computing kpt #: 323 total cpu time spent up to now is 26.1 secs Computing kpt #: 324 total cpu time spent up to now is 26.1 secs Computing kpt #: 325 total cpu time spent up to now is 26.2 secs Computing kpt #: 326 total cpu time spent up to now is 26.3 secs Computing kpt #: 327 total cpu time spent up to now is 26.3 secs Computing kpt #: 328 total cpu time spent up to now is 26.4 secs Computing kpt #: 329 total cpu time spent up to now is 26.5 secs Computing kpt #: 330 total cpu time spent up to now is 26.5 secs Computing kpt #: 331 total cpu time spent up to now is 26.6 secs Computing kpt #: 332 total cpu time spent up to now is 26.6 secs Computing kpt #: 333 total cpu time spent up to now is 26.7 secs Computing kpt #: 334 total cpu time spent up to now is 26.8 secs Computing kpt #: 335 total cpu time spent up to now is 26.8 secs Computing kpt #: 336 total cpu time spent up to now is 26.9 secs Computing kpt #: 337 total cpu time spent up to now is 27.0 secs Computing kpt #: 338 total cpu time spent up to now is 27.0 secs Computing kpt #: 339 total cpu time spent up to now is 27.1 secs Computing kpt #: 340 total cpu time spent up to now is 27.1 secs Computing kpt #: 341 total cpu time spent up to now is 27.2 secs Computing kpt #: 342 total cpu time spent up to now is 27.2 secs Computing kpt #: 343 total cpu time spent up to now is 27.3 secs Computing kpt #: 344 total cpu time spent up to now is 27.3 secs Computing kpt #: 345 total cpu time spent up to now is 27.4 secs Computing kpt #: 346 total cpu time spent up to now is 27.5 secs Computing kpt #: 347 total cpu time spent up to now is 27.5 secs Computing kpt #: 348 total cpu time spent up to now is 27.6 secs Computing kpt #: 349 total cpu time spent up to now is 27.6 secs Computing kpt #: 350 total cpu time spent up to now is 27.7 secs Computing kpt #: 351 total cpu time spent up to now is 27.7 secs Computing kpt #: 352 total cpu time spent up to now is 27.8 secs ethr = 1.00E-07, avg # of iterations = 16.9 total cpu time spent up to now is 27.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -6.6712 -6.6712 1.4579 1.4579 4.1683 4.1683 4.9128 4.9128 4.9128 4.9128 9.5433 9.5433 10.1357 10.1357 10.1357 10.1357 11.7405 11.7405 k = 0.0094-0.0054 0.0077 ( 1139 PWs) bands (ev): -6.6700 -6.6700 1.4517 1.4517 4.1699 4.1699 4.9102 4.9102 4.9178 4.9178 9.5376 9.5376 10.1212 10.1212 10.1367 10.1367 11.7369 11.7370 k = 0.0189-0.0109 0.0154 ( 1127 PWs) bands (ev): -6.6664 -6.6664 1.4331 1.4331 4.1741 4.1741 4.9025 4.9025 4.9330 4.9330 9.5187 9.5187 10.0810 10.0810 10.1398 10.1398 11.7208 11.7208 k = 0.0283-0.0163 0.0231 ( 1119 PWs) bands (ev): -6.6603 -6.6603 1.4029 1.4029 4.1795 4.1795 4.8897 4.8897 4.9593 4.9593 9.4814 9.4814 10.0242 10.0242 10.1449 10.1449 11.6898 11.6898 k = 0.0377-0.0218 0.0308 ( 1119 PWs) bands (ev): -6.6518 -6.6518 1.3621 1.3621 4.1840 4.1840 4.8720 4.8720 4.9977 4.9977 9.4176 9.4176 9.9645 9.9645 10.1521 10.1521 11.6464 11.6464 k = 0.0472-0.0272 0.0385 ( 1119 PWs) bands (ev): -6.6409 -6.6409 1.3118 1.3118 4.1856 4.1856 4.8496 4.8496 5.0491 5.0491 9.3200 9.3200 9.9149 9.9149 10.1615 10.1615 11.5925 11.5925 k = 0.0566-0.0327 0.0462 ( 1119 PWs) bands (ev): -6.6275 -6.6275 1.2533 1.2533 4.1826 4.1826 4.8227 4.8227 5.1139 5.1139 9.1882 9.1882 9.8817 9.8817 10.1731 10.1731 11.5300 11.5300 k = 0.0660-0.0381 0.0539 ( 1107 PWs) bands (ev): -6.6118 -6.6118 1.1880 1.1880 4.1740 4.1740 4.7915 4.7915 5.1916 5.1916 9.0281 9.0281 9.8639 9.8639 10.1868 10.1868 11.4606 11.4606 k = 0.0755-0.0436 0.0616 ( 1115 PWs) bands (ev): -6.5937 -6.5937 1.1170 1.1170 4.1593 4.1593 4.7564 4.7564 5.2812 5.2812 8.8478 8.8478 9.8576 9.8576 10.2028 10.2028 11.3854 11.3854 k = 0.0849-0.0490 0.0693 ( 1115 PWs) bands (ev): -6.5732 -6.5732 1.0417 1.0417 4.1386 4.1386 4.7176 4.7176 5.3811 5.3811 8.6546 8.6546 9.8597 9.8597 10.2211 10.2211 11.3059 11.3059 k = 0.0943-0.0545 0.0770 ( 1127 PWs) bands (ev): -6.5504 -6.5504 0.9629 0.9629 4.1125 4.1125 4.6756 4.6756 5.4890 5.4890 8.4539 8.4539 9.8680 9.8680 10.2416 10.2416 11.2232 11.2232 k = 0.1038-0.0599 0.0847 ( 1127 PWs) bands (ev): -6.5253 -6.5253 0.8817 0.8817 4.0815 4.0815 4.6305 4.6305 5.6021 5.6021 8.2506 8.2506 9.8811 9.8811 10.2645 10.2645 11.1381 11.1381 k = 0.1132-0.0654 0.0924 ( 1126 PWs) bands (ev): -6.4979 -6.4979 0.7988 0.7988 4.0462 4.0462 4.5829 4.5829 5.7171 5.7171 8.0496 8.0496 9.8982 9.8982 10.2896 10.2896 11.0514 11.0514 k = 0.1226-0.0708 0.1001 ( 1126 PWs) bands (ev): -6.4682 -6.4682 0.7148 0.7148 4.0072 4.0072 4.5329 4.5329 5.8290 5.8290 7.8564 7.8564 9.9187 9.9187 10.3170 10.3170 10.9638 10.9638 k = 0.1321-0.0763 0.1078 ( 1134 PWs) bands (ev): -6.4363 -6.4363 0.6304 0.6304 3.9650 3.9650 4.4810 4.4810 5.9304 5.9304 7.6791 7.6791 9.9423 9.9423 10.3466 10.3466 10.8759 10.8759 k = 0.1415-0.0817 0.1155 ( 1130 PWs) bands (ev): -6.4022 -6.4022 0.5460 0.5460 3.9201 3.9201 4.4274 4.4274 6.0097 6.0097 7.5293 7.5293 9.9688 9.9688 10.3784 10.3784 10.7880 10.7880 k = 0.1509-0.0871 0.1232 ( 1130 PWs) bands (ev): -6.3659 -6.3659 0.4622 0.4622 3.8730 3.8730 4.3725 4.3725 6.0508 6.0508 7.4235 7.4235 9.9978 9.9978 10.4124 10.4124 10.7006 10.7006 k = 0.1604-0.0926 0.1309 ( 1130 PWs) bands (ev): -6.3275 -6.3275 0.3791 0.3791 3.8240 3.8240 4.3166 4.3166 6.0371 6.0371 7.3784 7.3784 10.0293 10.0293 10.4486 10.4486 10.6140 10.6140 k = 0.1698-0.0980 0.1387 ( 1130 PWs) bands (ev): -6.2871 -6.2871 0.2973 0.2973 3.7736 3.7736 4.2599 4.2599 5.9625 5.9625 7.4001 7.4001 10.0632 10.0632 10.4866 10.4866 10.5286 10.5286 k = 0.1792-0.1035 0.1464 ( 1130 PWs) bands (ev): -6.2446 -6.2446 0.2169 0.2169 3.7220 3.7220 4.2026 4.2026 5.8369 5.8369 7.4788 7.4788 10.0993 10.0993 10.4441 10.4441 10.5271 10.5271 k = 0.1887-0.1089 0.1541 ( 1126 PWs) bands (ev): -6.2002 -6.2002 0.1381 0.1381 3.6695 3.6695 4.1451 4.1451 5.6766 5.6766 7.5983 7.5983 10.1375 10.1375 10.3614 10.3614 10.5692 10.5692 k = 0.1981-0.1144 0.1618 ( 1114 PWs) bands (ev): -6.1539 -6.1539 0.0613 0.0613 3.6164 3.6164 4.0876 4.0876 5.4951 5.4951 7.7450 7.7450 10.1778 10.1778 10.2803 10.2803 10.6131 10.6131 k = 0.2075-0.1198 0.1695 ( 1114 PWs) bands (ev): -6.1058 -6.1058 -0.0135 -0.0135 3.5628 3.5628 4.0303 4.0303 5.3014 5.3014 7.9101 7.9101 10.2009 10.2009 10.2199 10.2199 10.6588 10.6588 k = 0.2170-0.1253 0.1772 ( 1114 PWs) bands (ev): -6.0561 -6.0561 -0.0860 -0.0860 3.5090 3.5090 3.9733 3.9733 5.1009 5.1009 8.0879 8.0879 10.1235 10.1235 10.2639 10.2639 10.7062 10.7062 k = 0.2264-0.1307 0.1849 ( 1118 PWs) bands (ev): -6.0046 -6.0046 -0.1562 -0.1562 3.4550 3.4550 3.9169 3.9169 4.8971 4.8971 8.2753 8.2753 10.0480 10.0480 10.3096 10.3096 10.7551 10.7551 k = 0.2358-0.1362 0.1926 ( 1118 PWs) bands (ev): -5.9517 -5.9517 -0.2237 -0.2237 3.4010 3.4010 3.8612 3.8612 4.6923 4.6923 8.4697 8.4697 9.9747 9.9747 10.3569 10.3569 10.8055 10.8055 k = 0.2453-0.1416 0.2003 ( 1118 PWs) bands (ev): -5.8973 -5.8973 -0.2887 -0.2887 3.3468 3.3468 3.8063 3.8063 4.4882 4.4882 8.6698 8.6698 9.9035 9.9035 10.4058 10.4058 10.8572 10.8572 k = 0.2547-0.1471 0.2080 ( 1118 PWs) bands (ev): -5.8416 -5.8416 -0.3508 -0.3508 3.2923 3.2923 3.7526 3.7526 4.2861 4.2861 8.8744 8.8744 9.8346 9.8346 10.4561 10.4561 10.9100 10.9100 k = 0.2642-0.1525 0.2157 ( 1106 PWs) bands (ev): -5.7847 -5.7847 -0.4100 -0.4100 3.2372 3.2372 3.6999 3.6999 4.0872 4.0872 9.0826 9.0826 9.7679 9.7679 10.5079 10.5079 10.9640 10.9640 k = 0.2736-0.1580 0.2234 ( 1106 PWs) bands (ev): -5.7268 -5.7268 -0.4662 -0.4662 3.1807 3.1807 3.6486 3.6486 3.8931 3.8931 9.2934 9.2934 9.7037 9.7037 10.5611 10.5611 11.0188 11.0188 k = 0.2830-0.1634 0.2311 ( 1106 PWs) bands (ev): -5.6681 -5.6681 -0.5194 -0.5194 3.1212 3.1212 3.5987 3.5987 3.7060 3.7060 9.5062 9.5062 9.6418 9.6418 10.6157 10.6157 11.0743 11.0743 k = 0.2925-0.1688 0.2388 ( 1106 PWs) bands (ev): -5.6086 -5.6086 -0.5693 -0.5693 3.0557 3.0557 3.5293 3.5293 3.5503 3.5503 9.5823 9.5823 9.7199 9.7199 10.6721 10.6721 11.1304 11.1304 k = 0.3019-0.1743 0.2465 ( 1118 PWs) bands (ev): -5.5486 -5.5486 -0.6158 -0.6158 2.9781 2.9781 3.3696 3.3696 3.5034 3.5034 9.5253 9.5253 9.9334 9.9334 10.7308 10.7308 11.1869 11.1869 k = 0.3113-0.1797 0.2542 ( 1118 PWs) bands (ev): -5.4884 -5.4884 -0.6590 -0.6590 2.8799 2.8799 3.2358 3.2358 3.4583 3.4583 9.4708 9.4708 10.1447 10.1447 10.7930 10.7930 11.2435 11.2435 k = 0.3208-0.1852 0.2619 ( 1118 PWs) bands (ev): -5.4280 -5.4280 -0.6987 -0.6987 2.7560 2.7560 3.1336 3.1336 3.4149 3.4149 9.4189 9.4189 10.3504 10.3504 10.8614 10.8614 11.3000 11.3000 k = 0.3302-0.1906 0.2696 ( 1118 PWs) bands (ev): -5.3678 -5.3678 -0.7349 -0.7349 2.6119 2.6119 3.0577 3.0577 3.3734 3.3734 9.3695 9.3695 10.5432 10.5432 10.9426 10.9426 11.3563 11.3563 k = 0.3396-0.1961 0.2773 ( 1118 PWs) bands (ev): -5.3081 -5.3081 -0.7674 -0.7674 2.4576 2.4576 2.9984 2.9984 3.3338 3.3338 9.3226 9.3226 10.7091 10.7091 11.0496 11.0496 11.4121 11.4121 k = 0.3491-0.2015 0.2850 ( 1118 PWs) bands (ev): -5.2490 -5.2490 -0.7962 -0.7962 2.3003 2.3003 2.9491 2.9491 3.2961 3.2961 9.2784 9.2784 10.8344 10.8344 11.1955 11.1955 11.4670 11.4670 k = 0.3585-0.2070 0.2927 ( 1118 PWs) bands (ev): -5.1909 -5.1909 -0.8212 -0.8212 2.1438 2.1438 2.9063 2.9063 3.2605 3.2605 9.2368 9.2368 10.9242 10.9242 11.3740 11.3740 11.5209 11.5209 k = 0.3679-0.2124 0.3004 ( 1102 PWs) bands (ev): -5.1342 -5.1342 -0.8425 -0.8425 1.9904 1.9904 2.8681 2.8681 3.2270 3.2270 9.1978 9.1978 10.9938 10.9938 11.5688 11.5688 11.5734 11.5734 k = 0.3774-0.2179 0.3081 ( 1110 PWs) bands (ev): -5.0791 -5.0791 -0.8600 -0.8600 1.8416 1.8416 2.8336 2.8336 3.1956 3.1956 9.1614 9.1614 11.0528 11.0528 11.6242 11.6242 11.7691 11.7691 k = 0.3868-0.2233 0.3158 ( 1110 PWs) bands (ev): -5.0260 -5.0260 -0.8738 -0.8738 1.6983 1.6983 2.8023 2.8023 3.1663 3.1663 9.1277 9.1277 11.1054 11.1054 11.6731 11.6731 11.9693 11.9693 k = 0.3962-0.2288 0.3235 ( 1110 PWs) bands (ev): -4.9753 -4.9753 -0.8840 -0.8840 1.5614 1.5614 2.7738 2.7738 3.1393 3.1393 9.0967 9.0967 11.1532 11.1532 11.7197 11.7197 12.1663 12.1663 k = 0.4057-0.2342 0.3312 ( 1110 PWs) bands (ev): -4.9273 -4.9273 -0.8907 -0.8907 1.4317 1.4317 2.7481 2.7481 3.1145 3.1145 9.0683 9.0683 11.1971 11.1971 11.7637 11.7637 12.3577 12.3577 k = 0.4151-0.2397 0.3389 ( 1110 PWs) bands (ev): -4.8825 -4.8825 -0.8941 -0.8941 1.3099 1.3099 2.7249 2.7249 3.0920 3.0920 9.0426 9.0426 11.2372 11.2372 11.8047 11.8047 12.5412 12.5412 k = 0.4245-0.2451 0.3466 ( 1110 PWs) bands (ev): -4.8411 -4.8411 -0.8946 -0.8946 1.1969 1.1969 2.7042 2.7042 3.0718 3.0718 9.0196 9.0196 11.2736 11.2736 11.8425 11.8425 12.7149 12.7149 k = 0.4340-0.2505 0.3543 ( 1110 PWs) bands (ev): -4.8036 -4.8036 -0.8926 -0.8926 1.0936 1.0936 2.6860 2.6860 3.0539 3.0539 8.9993 8.9993 11.3062 11.3062 11.8767 11.8767 12.8764 12.8764 k = 0.4434-0.2560 0.3620 ( 1114 PWs) bands (ev): -4.7703 -4.7703 -0.8886 -0.8886 1.0009 1.0009 2.6703 2.6703 3.0383 3.0383 8.9816 8.9816 11.3349 11.3349 11.9070 11.9070 13.0235 13.0235 k = 0.4528-0.2614 0.3697 ( 1114 PWs) bands (ev): -4.7415 -4.7415 -0.8832 -0.8832 0.9198 0.9198 2.6570 2.6570 3.0251 3.0251 8.9667 8.9667 11.3595 11.3595 11.9332 11.9332 13.1538 13.1538 k = 0.4623-0.2669 0.3774 ( 1114 PWs) bands (ev): -4.7175 -4.7175 -0.8773 -0.8773 0.8514 0.8514 2.6461 2.6461 3.0143 3.0143 8.9545 8.9545 11.3799 11.3799 11.9550 11.9550 13.2648 13.2648 k = 0.4717-0.2723 0.3851 ( 1114 PWs) bands (ev): -4.6986 -4.6986 -0.8716 -0.8716 0.7968 0.7968 2.6376 2.6376 3.0059 3.0059 8.9450 8.9450 11.3960 11.3960 11.9722 11.9722 13.3541 13.3541 k = 0.4811-0.2778 0.3928 ( 1106 PWs) bands (ev): -4.6849 -4.6849 -0.8668 -0.8668 0.7570 0.7570 2.6316 2.6316 2.9999 2.9999 8.9383 8.9383 11.4075 11.4075 11.9846 11.9846 13.4196 13.4196 k = 0.4906-0.2832 0.4005 ( 1106 PWs) bands (ev): -4.6767 -4.6767 -0.8637 -0.8637 0.7327 0.7327 2.6280 2.6280 2.9963 2.9963 8.9342 8.9342 11.4145 11.4145 11.9921 11.9921 13.4597 13.4597 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -4.6739 -4.6739 -0.8626 -0.8626 0.7246 0.7246 2.6267 2.6267 2.9951 2.9951 8.9328 8.9328 11.4168 11.4168 11.9946 11.9946 13.4732 13.4732 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -4.6739 -4.6739 -0.8626 -0.8626 0.7246 0.7246 2.6267 2.6267 2.9951 2.9951 8.9328 8.9328 11.4168 11.4168 11.9946 11.9946 13.4732 13.4732 k = 0.5000-0.2780 0.4158 ( 1106 PWs) bands (ev): -4.6733 -4.6733 -0.8668 -0.8668 0.7258 0.7258 2.6291 2.6291 2.9974 2.9974 8.9384 8.9384 11.4096 11.4096 11.9865 11.9865 13.4709 13.4709 k = 0.5000-0.2673 0.4234 ( 1114 PWs) bands (ev): -4.6714 -4.6714 -0.8792 -0.8792 0.7295 0.7295 2.6354 2.6354 3.0052 3.0052 8.9552 8.9552 11.3869 11.3869 11.9641 11.9641 13.4641 13.4641 k = 0.5000-0.2566 0.4309 ( 1114 PWs) bands (ev): -4.6683 -4.6683 -0.8995 -0.8995 0.7356 0.7356 2.6428 2.6428 3.0210 3.0210 8.9831 8.9831 11.3451 11.3451 11.9328 11.9328 13.4529 13.4529 k = 0.5000-0.2459 0.4385 ( 1118 PWs) bands (ev): -4.6640 -4.6640 -0.9271 -0.9271 0.7441 0.7441 2.6477 2.6477 3.0480 3.0480 9.0218 9.0218 11.2797 11.2797 11.9001 11.9001 13.4376 13.4376 k = 0.5000-0.2352 0.4460 ( 1124 PWs) bands (ev): -4.6585 -4.6585 -0.9613 -0.9613 0.7550 0.7550 2.6464 2.6464 3.0895 3.0895 9.0712 9.0712 11.1877 11.1877 11.8726 11.8726 13.4182 13.4182 k = 0.5000-0.2245 0.4536 ( 1124 PWs) bands (ev): -4.6519 -4.6519 -1.0012 -1.0012 0.7683 0.7683 2.6366 2.6366 3.1472 3.1472 9.1310 9.1310 11.0688 11.0688 11.8539 11.8539 13.3949 13.3949 k = 0.5000-0.2138 0.4612 ( 1128 PWs) bands (ev): -4.6442 -4.6442 -1.0458 -1.0458 0.7839 0.7839 2.6181 2.6181 3.2207 3.2207 9.2008 9.2008 10.9259 10.9259 11.8446 11.8446 13.3681 13.3681 k = 0.5000-0.2031 0.4687 ( 1128 PWs) bands (ev): -4.6355 -4.6355 -1.0944 -1.0944 0.8018 0.8018 2.5917 2.5917 3.3088 3.3088 9.2802 9.2802 10.7634 10.7634 11.8436 11.8436 13.3379 13.3379 k = 0.5000-0.1925 0.4763 ( 1130 PWs) bands (ev): -4.6260 -4.6260 -1.1459 -1.1459 0.8220 0.8220 2.5585 2.5585 3.4098 3.4098 9.3689 9.3689 10.5853 10.5853 11.8492 11.8492 13.3046 13.3046 k = 0.5000-0.1818 0.4838 ( 1124 PWs) bands (ev): -4.6156 -4.6156 -1.1994 -1.1994 0.8444 0.8444 2.5197 2.5197 3.5220 3.5220 9.4663 9.4663 10.3954 10.3954 11.8603 11.8603 13.2682 13.2682 k = 0.5000-0.1711 0.4914 ( 1124 PWs) bands (ev): -4.6045 -4.6045 -1.2543 -1.2543 0.8691 0.8691 2.4764 2.4764 3.6441 3.6441 9.5719 9.5719 10.1968 10.1968 11.8759 11.8759 13.2292 13.2292 k = 0.5000-0.1604 0.4990 ( 1120 PWs) bands (ev): -4.5928 -4.5928 -1.3096 -1.3096 0.8959 0.8959 2.4292 2.4292 3.7749 3.7749 9.6840 9.6840 9.9930 9.9930 11.8953 11.8953 13.1877 13.1877 k = 0.5000-0.1497 0.5065 ( 1122 PWs) bands (ev): -4.5807 -4.5807 -1.3647 -1.3647 0.9249 0.9249 2.3789 2.3789 3.9133 3.9133 9.7531 9.7531 9.8349 9.8349 11.9180 11.9180 13.1440 13.1440 k = 0.5000-0.1390 0.5141 ( 1126 PWs) bands (ev): -4.5683 -4.5683 -1.4189 -1.4189 0.9559 0.9559 2.3262 2.3262 4.0584 4.0584 9.5594 9.5594 9.9435 9.9435 11.9436 11.9436 13.0983 13.0983 k = 0.5000-0.1283 0.5217 ( 1126 PWs) bands (ev): -4.5557 -4.5557 -1.4716 -1.4716 0.9890 0.9890 2.2715 2.2715 4.2095 4.2095 9.3448 9.3448 10.0779 10.0779 11.9719 11.9719 13.0507 13.0507 k = 0.5000-0.1176 0.5292 ( 1122 PWs) bands (ev): -4.5432 -4.5432 -1.5223 -1.5223 1.0240 1.0240 2.2152 2.2152 4.3657 4.3657 9.1283 9.1283 10.2200 10.2200 12.0025 12.0025 13.0016 13.0016 k = 0.5000-0.1069 0.5368 ( 1126 PWs) bands (ev): -4.5308 -4.5308 -1.5704 -1.5704 1.0609 1.0609 2.1579 2.1579 4.5263 4.5263 8.9118 8.9118 10.3683 10.3683 12.0354 12.0354 12.9510 12.9510 k = 0.5000-0.0962 0.5443 ( 1126 PWs) bands (ev): -4.5188 -4.5188 -1.6155 -1.6155 1.0996 1.0996 2.1000 2.1000 4.6903 4.6903 8.6965 8.6965 10.5225 10.5225 12.0703 12.0703 12.8993 12.8993 k = 0.5000-0.0855 0.5519 ( 1126 PWs) bands (ev): -4.5075 -4.5075 -1.6571 -1.6571 1.1399 1.1399 2.0418 2.0418 4.8568 4.8568 8.4838 8.4838 10.6819 10.6819 12.1069 12.1069 12.8464 12.8464 k = 0.5000-0.0748 0.5595 ( 1122 PWs) bands (ev): -4.4968 -4.4968 -1.6948 -1.6948 1.1817 1.1817 1.9837 1.9837 5.0245 5.0245 8.2750 8.2750 10.8460 10.8460 12.1450 12.1450 12.7925 12.7925 k = 0.5000-0.0642 0.5670 ( 1126 PWs) bands (ev): -4.4872 -4.4872 -1.7282 -1.7282 1.2246 1.2246 1.9262 1.9262 5.1917 5.1917 8.0720 8.0720 11.0143 11.0143 12.1839 12.1839 12.7377 12.7377 k = 0.5000-0.0535 0.5746 ( 1130 PWs) bands (ev): -4.4787 -4.4787 -1.7572 -1.7572 1.2683 1.2683 1.8700 1.8700 5.3559 5.3559 7.8773 7.8773 11.1858 11.1858 12.2226 12.2226 12.6821 12.6821 k = 0.5000-0.0428 0.5821 ( 1122 PWs) bands (ev): -4.4714 -4.4714 -1.7812 -1.7812 1.3121 1.3121 1.8158 1.8158 5.5132 5.5132 7.6949 7.6949 11.3594 11.3594 12.2582 12.2582 12.6267 12.6267 k = 0.5000-0.0321 0.5897 ( 1126 PWs) bands (ev): -4.4657 -4.4657 -1.8002 -1.8002 1.3546 1.3546 1.7650 1.7650 5.6576 5.6576 7.5311 7.5311 11.5329 11.5329 12.2829 12.2829 12.5762 12.5762 k = 0.5000-0.0214 0.5973 ( 1124 PWs) bands (ev): -4.4614 -4.4614 -1.8139 -1.8139 1.3933 1.3933 1.7203 1.7203 5.7791 5.7791 7.3956 7.3956 11.7019 11.7019 12.2773 12.2773 12.5459 12.5459 k = 0.5000-0.0107 0.6048 ( 1124 PWs) bands (ev): -4.4589 -4.4589 -1.8221 -1.8221 1.4229 1.4229 1.6871 1.6871 5.8632 5.8632 7.3032 7.3032 11.8537 11.8537 12.2231 12.2231 12.5562 12.5562 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): -4.4580 -4.4580 -1.8249 -1.8249 1.4347 1.4347 1.6742 1.6742 5.8937 5.8937 7.2698 7.2698 11.9340 11.9340 12.1729 12.1729 12.5866 12.5866 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): -4.4580 -4.4580 -1.8249 -1.8249 1.4347 1.4347 1.6742 1.6742 5.8937 5.8937 7.2698 7.2698 11.9340 11.9340 12.1729 12.1729 12.5866 12.5866 k = 0.4934 0.0114 0.6124 ( 1124 PWs) bands (ev): -4.4589 -4.4589 -1.8247 -1.8247 1.4302 1.4302 1.6835 1.6835 5.8775 5.8775 7.2865 7.2865 11.8893 11.8893 12.2033 12.2033 12.5610 12.5610 k = 0.4868 0.0228 0.6124 ( 1125 PWs) bands (ev): -4.4613 -4.4613 -1.8241 -1.8241 1.4171 1.4171 1.7110 1.7110 5.8301 5.8301 7.3352 7.3352 11.7967 11.7967 12.2493 12.2493 12.5256 12.5256 k = 0.4803 0.0342 0.6124 ( 1127 PWs) bands (ev): -4.4649 -4.4649 -1.8234 -1.8234 1.3977 1.3977 1.7544 1.7544 5.7560 5.7560 7.4115 7.4115 11.6918 11.6918 12.2605 12.2605 12.5099 12.5099 k = 0.4737 0.0456 0.6124 ( 1125 PWs) bands (ev): -4.4696 -4.4696 -1.8227 -1.8227 1.3750 1.3750 1.8104 1.8104 5.6609 5.6609 7.5097 7.5097 11.5859 11.5859 12.2205 12.2205 12.5231 12.5231 k = 0.4671 0.0570 0.6124 ( 1119 PWs) bands (ev): -4.4751 -4.4751 -1.8221 -1.8221 1.3510 1.3510 1.8770 1.8770 5.5502 5.5502 7.6244 7.6244 11.4828 11.4828 12.1445 12.1445 12.5506 12.5506 k = 0.4605 0.0684 0.6124 ( 1119 PWs) bands (ev): -4.4812 -4.4812 -1.8217 -1.8217 1.3269 1.3269 1.9525 1.9525 5.4280 5.4280 7.7517 7.7517 11.3840 11.3840 12.0477 12.0477 12.5804 12.5804 k = 0.4539 0.0798 0.6124 ( 1119 PWs) bands (ev): -4.4876 -4.4876 -1.8216 -1.8216 1.3036 1.3036 2.0359 2.0359 5.2975 5.2975 7.8883 7.8883 11.2901 11.2901 11.9374 11.9374 12.6083 12.6083 k = 0.4474 0.0912 0.6124 ( 1121 PWs) bands (ev): -4.4942 -4.4942 -1.8217 -1.8217 1.2814 1.2814 2.1266 2.1266 5.1610 5.1610 8.0322 8.0322 11.2011 11.2011 11.8176 11.8176 12.6336 12.6336 k = 0.4408 0.1026 0.6124 ( 1123 PWs) bands (ev): -4.5008 -4.5008 -1.8221 -1.8221 1.2607 1.2607 2.2237 2.2237 5.0203 5.0203 8.1816 8.1816 11.1164 11.1164 11.6914 11.6914 12.6562 12.6562 k = 0.4342 0.1140 0.6124 ( 1118 PWs) bands (ev): -4.5071 -4.5071 -1.8226 -1.8226 1.2416 1.2416 2.3267 2.3267 4.8766 4.8766 8.3353 8.3353 11.0348 11.0348 11.5619 11.5619 12.6762 12.6762 k = 0.4276 0.1253 0.6124 ( 1120 PWs) bands (ev): -4.5132 -4.5132 -1.8234 -1.8234 1.2243 1.2243 2.4350 2.4350 4.7311 4.7311 8.4921 8.4921 10.9541 10.9541 11.4330 11.4330 12.6936 12.6936 k = 0.4211 0.1367 0.6124 ( 1124 PWs) bands (ev): -4.5189 -4.5189 -1.8241 -1.8241 1.2089 1.2089 2.5480 2.5480 4.5848 4.5848 8.6511 8.6511 10.8705 10.8705 11.3097 11.3097 12.7088 12.7088 k = 0.4145 0.1481 0.6124 ( 1128 PWs) bands (ev): -4.5240 -4.5240 -1.8250 -1.8250 1.1954 1.1954 2.6648 2.6648 4.4387 4.4387 8.8112 8.8112 10.7790 10.7790 11.1987 11.1987 12.7218 12.7218 k = 0.4079 0.1595 0.6124 ( 1128 PWs) bands (ev): -4.5284 -4.5284 -1.8258 -1.8258 1.1840 1.1840 2.7845 2.7845 4.2941 4.2941 8.9712 8.9712 10.6750 10.6750 11.1062 11.1062 12.7326 12.7326 k = 0.4013 0.1709 0.6124 ( 1132 PWs) bands (ev): -4.5322 -4.5322 -1.8266 -1.8266 1.1745 1.1745 2.9054 2.9054 4.1526 4.1526 9.1289 9.1289 10.5578 10.5578 11.0353 11.0353 12.7414 12.7414 k = 0.3947 0.1823 0.6124 ( 1132 PWs) bands (ev): -4.5352 -4.5352 -1.8272 -1.8272 1.1672 1.1672 3.0249 3.0249 4.0171 4.0171 9.2809 9.2809 10.4325 10.4325 10.9847 10.9847 12.7482 12.7482 k = 0.3882 0.1937 0.6124 ( 1132 PWs) bands (ev): -4.5374 -4.5374 -1.8277 -1.8277 1.1619 1.1619 3.1371 3.1371 3.8934 3.8934 9.4200 9.4200 10.3097 10.3097 10.9512 10.9512 12.7530 12.7530 k = 0.3816 0.2051 0.6124 ( 1135 PWs) bands (ev): -4.5387 -4.5387 -1.8280 -1.8280 1.1587 1.1587 3.2277 3.2277 3.7958 3.7958 9.5293 9.5293 10.2090 10.2090 10.9322 10.9322 12.7559 12.7559 k = 0.3750 0.2165 0.6124 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.8281 -1.8281 1.1577 1.1577 3.2659 3.2659 3.7552 3.7552 9.5744 9.5744 10.1667 10.1667 10.9260 10.9260 12.7568 12.7568 k = 0.3750 0.2165 0.6124 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.8281 -1.8281 1.1577 1.1577 3.2659 3.2659 3.7552 3.7552 9.5744 9.5744 10.1667 10.1667 10.9260 10.9260 12.7568 12.7568 k = 0.3683 0.2126 0.6014 ( 1135 PWs) bands (ev): -4.5376 -4.5376 -1.8858 -1.8858 1.2042 1.2042 3.3254 3.3254 3.8286 3.8286 9.4350 9.4350 10.0525 10.0525 11.1018 11.1018 12.6885 12.6885 k = 0.3616 0.2088 0.5905 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.9386 -1.9386 1.2529 1.2529 3.3872 3.3872 3.9042 3.9042 9.2955 9.2955 9.9313 9.9313 11.2921 11.2921 12.6188 12.6188 k = 0.3549 0.2049 0.5796 ( 1131 PWs) bands (ev): -4.5442 -4.5442 -1.9859 -1.9859 1.3037 1.3037 3.4514 3.4514 3.9818 3.9818 9.1565 9.1565 9.8070 9.8070 11.4922 11.4922 12.5481 12.5481 k = 0.3482 0.2010 0.5686 ( 1131 PWs) bands (ev): -4.5531 -4.5531 -2.0268 -2.0268 1.3567 1.3567 3.5179 3.5179 4.0614 4.0614 9.0185 9.0185 9.6813 9.6813 11.6994 11.6994 12.4774 12.4774 k = 0.3415 0.1972 0.5577 ( 1125 PWs) bands (ev): -4.5664 -4.5664 -2.0609 -2.0609 1.4118 1.4118 3.5867 3.5867 4.1429 4.1429 8.8818 8.8818 9.5552 9.5552 11.9100 11.9100 12.4094 12.4094 k = 0.3348 0.1933 0.5468 ( 1125 PWs) bands (ev): -4.5842 -4.5842 -2.0876 -2.0876 1.4690 1.4690 3.6578 3.6578 4.2264 4.2264 8.7468 8.7468 9.4291 9.4291 12.1087 12.1087 12.3589 12.3589 k = 0.3281 0.1894 0.5358 ( 1125 PWs) bands (ev): -4.6069 -4.6069 -2.1065 -2.1065 1.5281 1.5281 3.7311 3.7311 4.3118 4.3118 8.6137 8.6137 9.3035 9.3035 12.1896 12.1896 12.4313 12.4313 k = 0.3214 0.1856 0.5249 ( 1127 PWs) bands (ev): -4.6345 -4.6345 -2.1174 -2.1174 1.5892 1.5892 3.8065 3.8065 4.3991 4.3991 8.4828 8.4828 9.1786 9.1786 12.1402 12.1402 12.6388 12.6388 k = 0.3147 0.1817 0.5140 ( 1131 PWs) bands (ev): -4.6670 -4.6670 -2.1202 -2.1202 1.6523 1.6523 3.8840 3.8840 4.4883 4.4883 8.3543 8.3543 9.0547 9.0547 12.0697 12.0697 12.8719 12.8719 k = 0.3080 0.1778 0.5030 ( 1131 PWs) bands (ev): -4.7042 -4.7042 -2.1149 -2.1149 1.7171 1.7171 3.9634 3.9634 4.5792 4.5792 8.2286 8.2286 8.9319 8.9319 11.9947 11.9947 13.1136 13.1136 k = 0.3013 0.1740 0.4921 ( 1123 PWs) bands (ev): -4.7459 -4.7459 -2.1015 -2.1015 1.7838 1.7838 4.0447 4.0447 4.6720 4.6720 8.1058 8.1058 8.8104 8.8104 11.9182 11.9182 13.3605 13.3605 k = 0.2946 0.1701 0.4811 ( 1123 PWs) bands (ev): -4.7918 -4.7918 -2.0804 -2.0804 1.8522 1.8522 4.1277 4.1277 4.7665 4.7665 7.9862 7.9862 8.6904 8.6904 11.8411 11.8411 13.4469 13.4469 k = 0.2879 0.1662 0.4702 ( 1119 PWs) bands (ev): -4.8415 -4.8415 -2.0518 -2.0518 1.9223 1.9223 4.2121 4.2121 4.8628 4.8628 7.8701 7.8701 8.5720 8.5720 11.7639 11.7639 13.3277 13.3277 k = 0.2812 0.1624 0.4593 ( 1119 PWs) bands (ev): -4.8946 -4.8946 -2.0162 -2.0162 1.9939 1.9939 4.2978 4.2978 4.9607 4.9607 7.7578 7.7578 8.4554 8.4554 11.6869 11.6869 13.2118 13.2118 k = 0.2746 0.1585 0.4483 ( 1119 PWs) bands (ev): -4.9506 -4.9506 -1.9738 -1.9738 2.0671 2.0671 4.3844 4.3844 5.0602 5.0602 7.6496 7.6496 8.3406 8.3406 11.6104 11.6104 13.0993 13.0993 k = 0.2679 0.1546 0.4374 ( 1123 PWs) bands (ev): -5.0090 -5.0090 -1.9251 -1.9251 2.1416 2.1416 4.4716 4.4716 5.1612 5.1612 7.5460 7.5460 8.2280 8.2280 11.5345 11.5345 12.9903 12.9903 k = 0.2612 0.1508 0.4265 ( 1123 PWs) bands (ev): -5.0694 -5.0694 -1.8706 -1.8706 2.2175 2.2175 4.5589 4.5589 5.2634 5.2634 7.4475 7.4475 8.1175 8.1175 11.4594 11.4594 12.8847 12.8847 k = 0.2545 0.1469 0.4155 ( 1123 PWs) bands (ev): -5.1313 -5.1313 -1.8105 -1.8105 2.2947 2.2947 4.6459 4.6459 5.3668 5.3668 7.3545 7.3545 8.0095 8.0095 11.3852 11.3852 12.7827 12.7827 k = 0.2478 0.1430 0.4046 ( 1119 PWs) bands (ev): -5.1944 -5.1944 -1.7454 -1.7454 2.3729 2.3729 4.7317 4.7317 5.4710 5.4710 7.2679 7.2679 7.9043 7.9043 11.3122 11.3122 12.6844 12.6844 k = 0.2411 0.1392 0.3937 ( 1119 PWs) bands (ev): -5.2584 -5.2584 -1.6754 -1.6754 2.4522 2.4522 4.8157 4.8157 5.5756 5.5756 7.1885 7.1885 7.8022 7.8022 11.2405 11.2405 12.5895 12.5895 k = 0.2344 0.1353 0.3827 ( 1119 PWs) bands (ev): -5.3228 -5.3228 -1.6011 -1.6011 2.5323 2.5323 4.8967 4.8967 5.6801 5.6801 7.1174 7.1174 7.7038 7.7038 11.1701 11.1701 12.4984 12.4984 k = 0.2277 0.1315 0.3718 ( 1119 PWs) bands (ev): -5.3873 -5.3873 -1.5226 -1.5226 2.6132 2.6132 4.9736 4.9736 5.7837 5.7837 7.0557 7.0557 7.6099 7.6099 11.1012 11.1012 12.4109 12.4109 k = 0.2210 0.1276 0.3609 ( 1115 PWs) bands (ev): -5.4517 -5.4517 -1.4403 -1.4403 2.6948 2.6948 5.0449 5.0449 5.8853 5.8853 7.0050 7.0050 7.5214 7.5214 11.0339 11.0339 12.3273 12.3273 k = 0.2143 0.1237 0.3499 ( 1125 PWs) bands (ev): -5.5158 -5.5158 -1.3545 -1.3545 2.7767 2.7767 5.1090 5.1090 5.9831 5.9831 6.9668 6.9668 7.4400 7.4400 10.9684 10.9684 12.2474 12.2474 k = 0.2076 0.1199 0.3390 ( 1119 PWs) bands (ev): -5.5793 -5.5793 -1.2653 -1.2653 2.8591 2.8591 5.1643 5.1643 6.0748 6.0748 6.9429 6.9429 7.3681 7.3681 10.9046 10.9046 12.1714 12.1714 k = 0.2009 0.1160 0.3281 ( 1119 PWs) bands (ev): -5.6419 -5.6419 -1.1732 -1.1732 2.9415 2.9415 5.2092 5.2092 6.1567 6.1567 6.9348 6.9348 7.3092 7.3092 10.8428 10.8428 12.0994 12.0994 k = 0.1942 0.1121 0.3171 ( 1119 PWs) bands (ev): -5.7036 -5.7036 -1.0782 -1.0782 3.0240 3.0240 5.2426 5.2426 6.2240 6.2240 6.9435 6.9435 7.2681 7.2681 10.7829 10.7829 12.0314 12.0314 k = 0.1875 0.1083 0.3062 ( 1115 PWs) bands (ev): -5.7642 -5.7642 -0.9807 -0.9807 3.1061 3.1061 5.2641 5.2641 6.2713 6.2713 6.9692 6.9692 7.2505 7.2505 10.7251 10.7251 11.9675 11.9675 k = 0.1808 0.1044 0.2953 ( 1115 PWs) bands (ev): -5.8234 -5.8234 -0.8808 -0.8808 3.1879 3.1879 5.2737 5.2737 6.2938 6.2938 7.0113 7.0113 7.2613 7.2613 10.6694 10.6694 11.9077 11.9077 k = 0.1741 0.1005 0.2843 ( 1119 PWs) bands (ev): -5.8813 -5.8813 -0.7788 -0.7788 3.2689 3.2689 5.2725 5.2725 6.2906 6.2906 7.0685 7.0685 7.3019 7.3019 10.6159 10.6159 11.8522 11.8522 k = 0.1674 0.0967 0.2734 ( 1111 PWs) bands (ev): -5.9376 -5.9376 -0.6748 -0.6748 3.3491 3.3491 5.2620 5.2620 6.2646 6.2646 7.1393 7.1393 7.3689 7.3689 10.5646 10.5646 11.8011 11.8011 k = 0.1607 0.0928 0.2624 ( 1115 PWs) bands (ev): -5.9924 -5.9924 -0.5692 -0.5692 3.4281 3.4281 5.2438 5.2438 6.2210 6.2210 7.2224 7.2224 7.4568 7.4568 10.5156 10.5156 11.7544 11.7544 k = 0.1540 0.0889 0.2515 ( 1115 PWs) bands (ev): -6.0454 -6.0454 -0.4622 -0.4622 3.5055 3.5055 5.2196 5.2196 6.1649 6.1649 7.3163 7.3163 7.5600 7.5600 10.4689 10.4689 11.7122 11.7122 k = 0.1473 0.0851 0.2406 ( 1115 PWs) bands (ev): -6.0966 -6.0966 -0.3539 -0.3539 3.5813 3.5813 5.1911 5.1911 6.1005 6.1005 7.4193 7.4193 7.6741 7.6741 10.4245 10.4245 11.6746 11.6746 k = 0.1406 0.0812 0.2296 ( 1115 PWs) bands (ev): -6.1459 -6.1459 -0.2448 -0.2448 3.6549 3.6549 5.1597 5.1597 6.0306 6.0306 7.5298 7.5298 7.7961 7.7961 10.3825 10.3825 11.6418 11.6418 k = 0.1339 0.0773 0.2187 ( 1121 PWs) bands (ev): -6.1933 -6.1933 -0.1349 -0.1349 3.7260 3.7260 5.1266 5.1266 5.9573 5.9573 7.6466 7.6466 7.9240 7.9240 10.3429 10.3429 11.6136 11.6136 k = 0.1272 0.0735 0.2078 ( 1121 PWs) bands (ev): -6.2387 -6.2387 -0.0246 -0.0246 3.7943 3.7943 5.0930 5.0930 5.8820 5.8820 7.7684 7.7684 8.0562 8.0562 10.3057 10.3057 11.5903 11.5903 k = 0.1205 0.0696 0.1968 ( 1121 PWs) bands (ev): -6.2820 -6.2820 0.0857 0.0857 3.8592 3.8592 5.0596 5.0596 5.8057 5.8057 7.8940 7.8940 8.1917 8.1917 10.2709 10.2709 11.5719 11.5719 k = 0.1138 0.0657 0.1859 ( 1121 PWs) bands (ev): -6.3232 -6.3232 0.1957 0.1957 3.9203 3.9203 5.0273 5.0273 5.7291 5.7291 8.0225 8.0225 8.3296 8.3296 10.2387 10.2387 11.5582 11.5582 k = 0.1071 0.0619 0.1750 ( 1123 PWs) bands (ev): -6.3622 -6.3622 0.3051 0.3051 3.9770 3.9770 4.9968 4.9968 5.6529 5.6529 8.1529 8.1529 8.4692 8.4692 10.2090 10.2090 11.5494 11.5494 k = 0.1004 0.0580 0.1640 ( 1123 PWs) bands (ev): -6.3991 -6.3991 0.4134 0.4134 4.0288 4.0288 4.9688 4.9688 5.5776 5.5776 8.2843 8.2843 8.6098 8.6098 10.1819 10.1819 11.5452 11.5452 k = 0.0938 0.0541 0.1531 ( 1125 PWs) bands (ev): -6.4337 -6.4337 0.5202 0.5202 4.0751 4.0751 4.9439 4.9439 5.5038 5.5038 8.4157 8.4157 8.7507 8.7507 10.1575 10.1575 11.5457 11.5457 k = 0.0871 0.0503 0.1422 ( 1125 PWs) bands (ev): -6.4661 -6.4661 0.6250 0.6250 4.1151 4.1151 4.9226 4.9226 5.4320 5.4320 8.5461 8.5461 8.8912 8.8912 10.1358 10.1358 11.5505 11.5505 k = 0.0804 0.0464 0.1312 ( 1125 PWs) bands (ev): -6.4962 -6.4962 0.7272 0.7272 4.1484 4.1484 4.9055 4.9055 5.3627 5.3627 8.6744 8.6744 9.0307 9.0307 10.1172 10.1172 11.5594 11.5594 k = 0.0737 0.0425 0.1203 ( 1123 PWs) bands (ev): -6.5239 -6.5239 0.8261 0.8261 4.1745 4.1745 4.8927 4.8927 5.2965 5.2965 8.7993 8.7993 9.1682 9.1682 10.1017 10.1017 11.5720 11.5720 k = 0.0670 0.0387 0.1094 ( 1117 PWs) bands (ev): -6.5493 -6.5493 0.9211 0.9211 4.1934 4.1934 4.8845 4.8845 5.2339 5.2339 8.9195 8.9195 9.3029 9.3029 10.0897 10.0897 11.5879 11.5879 k = 0.0603 0.0348 0.0984 ( 1117 PWs) bands (ev): -6.5724 -6.5724 1.0114 1.0114 4.2051 4.2051 4.8805 4.8805 5.1757 5.1757 9.0333 9.0333 9.4335 9.4335 10.0813 10.0813 11.6065 11.6065 k = 0.0536 0.0309 0.0875 ( 1117 PWs) bands (ev): -6.5930 -6.5930 1.0961 1.0961 4.2104 4.2104 4.8803 4.8803 5.1222 5.1222 9.1391 9.1391 9.5588 9.5588 10.0771 10.0771 11.6270 11.6270 k = 0.0469 0.0271 0.0765 ( 1117 PWs) bands (ev): -6.6113 -6.6113 1.1743 1.1743 4.2102 4.2102 4.8830 4.8830 5.0741 5.0741 9.2350 9.2350 9.6771 9.6771 10.0771 10.0771 11.6486 11.6486 k = 0.0402 0.0232 0.0656 ( 1111 PWs) bands (ev): -6.6272 -6.6272 1.2450 1.2450 4.2057 4.2057 4.8877 4.8877 5.0318 5.0318 9.3192 9.3192 9.7866 9.7866 10.0815 10.0815 11.6703 11.6703 k = 0.0335 0.0193 0.0547 ( 1111 PWs) bands (ev): -6.6406 -6.6406 1.3072 1.3072 4.1985 4.1985 4.8935 4.8935 4.9957 4.9957 9.3903 9.3903 9.8853 9.8853 10.0898 10.0898 11.6911 11.6911 k = 0.0268 0.0155 0.0437 ( 1115 PWs) bands (ev): -6.6516 -6.6516 1.3599 1.3599 4.1900 4.1900 4.8995 4.8995 4.9659 4.9659 9.4474 9.4474 9.9708 9.9708 10.1011 10.1011 11.7097 11.7097 k = 0.0201 0.0116 0.0328 ( 1119 PWs) bands (ev): -6.6602 -6.6602 1.4020 1.4020 4.1816 4.1816 4.9049 4.9049 4.9427 4.9427 9.4906 9.4906 10.0407 10.0407 10.1136 10.1136 11.7247 11.7247 k = 0.0134 0.0077 0.0219 ( 1125 PWs) bands (ev): -6.6663 -6.6663 1.4328 1.4328 4.1746 4.1746 4.9091 4.9091 4.9261 4.9261 9.5203 9.5203 10.0927 10.0927 10.1249 10.1249 11.7347 11.7347 k = 0.0067 0.0039 0.0109 ( 1139 PWs) bands (ev): -6.6700 -6.6700 1.4516 1.4516 4.1699 4.1699 4.9119 4.9119 4.9161 4.9161 9.5377 9.5377 10.1248 10.1248 10.1328 10.1328 11.7400 11.7438 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -6.6712 -6.6712 1.4579 1.4579 4.1683 4.1683 4.9128 4.9128 4.9128 4.9128 9.5433 9.5433 10.1357 10.1357 10.1357 10.1357 11.7405 11.7405 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -6.6712 -6.6712 1.4579 1.4579 4.1683 4.1683 4.9128 4.9128 4.9128 4.9128 9.5433 9.5433 10.1357 10.1357 10.1357 10.1357 11.7405 11.7405 k = 0.0109 0.0063 0.0044 ( 1139 PWs) bands (ev): -6.6700 -6.6700 1.4517 1.4517 4.1699 4.1699 4.9129 4.9129 4.9151 4.9151 9.5378 9.5378 10.1282 10.1282 10.1295 10.1295 11.7404 11.7412 k = 0.0217 0.0126 0.0089 ( 1121 PWs) bands (ev): -6.6664 -6.6664 1.4331 1.4331 4.1746 4.1746 4.9131 4.9131 4.9219 4.9219 9.5212 9.5212 10.1062 10.1062 10.1112 10.1112 11.7394 11.7394 k = 0.0326 0.0188 0.0133 ( 1115 PWs) bands (ev): -6.6603 -6.6603 1.4025 1.4025 4.1822 4.1822 4.9135 4.9135 4.9332 4.9332 9.4939 9.4939 10.0703 10.0703 10.0812 10.0812 11.7361 11.7361 k = 0.0435 0.0251 0.0177 ( 1115 PWs) bands (ev): -6.6519 -6.6519 1.3605 1.3605 4.1920 4.1920 4.9141 4.9141 4.9489 4.9489 9.4564 9.4564 10.0215 10.0215 10.0402 10.0402 11.7306 11.7306 k = 0.0543 0.0314 0.0222 ( 1115 PWs) bands (ev): -6.6410 -6.6410 1.3077 1.3077 4.2037 4.2037 4.9148 4.9148 4.9690 4.9690 9.4095 9.4095 9.9612 9.9612 9.9894 9.9894 11.7240 11.7240 k = 0.0652 0.0377 0.0266 ( 1109 PWs) bands (ev): -6.6277 -6.6277 1.2450 1.2450 4.2167 4.2167 4.9158 4.9158 4.9931 4.9931 9.3539 9.3539 9.8907 9.8907 9.9297 9.9297 11.7173 11.7173 k = 0.0761 0.0439 0.0311 ( 1112 PWs) bands (ev): -6.6120 -6.6120 1.1732 1.1732 4.2305 4.2305 4.9170 4.9170 5.0210 5.0210 9.2905 9.2905 9.8116 9.8116 9.8623 9.8623 11.7116 11.7116 k = 0.0870 0.0502 0.0355 ( 1118 PWs) bands (ev): -6.5939 -6.5939 1.0933 1.0933 4.2445 4.2445 4.9185 4.9185 5.0524 5.0524 9.2202 9.2202 9.7252 9.7252 9.7883 9.7883 11.7079 11.7079 k = 0.0978 0.0565 0.0399 ( 1125 PWs) bands (ev): -6.5735 -6.5735 1.0060 1.0060 4.2585 4.2585 4.9204 4.9204 5.0869 5.0869 9.1440 9.1440 9.6327 9.6327 9.7086 9.7086 11.7071 11.7071 k = 0.1087 0.0628 0.0444 ( 1125 PWs) bands (ev): -6.5507 -6.5507 0.9122 0.9122 4.2723 4.2723 4.9226 4.9226 5.1240 5.1240 9.0627 9.0627 9.5355 9.5355 9.6243 9.6243 11.7100 11.7100 k = 0.1196 0.0690 0.0488 ( 1128 PWs) bands (ev): -6.5256 -6.5256 0.8127 0.8127 4.2857 4.2857 4.9251 4.9251 5.1632 5.1632 8.9771 8.9771 9.4345 9.4345 9.5362 9.5362 11.7174 11.7174 k = 0.1304 0.0753 0.0532 ( 1131 PWs) bands (ev): -6.4981 -6.4981 0.7082 0.7082 4.2985 4.2985 4.9282 4.9282 5.2040 5.2040 8.8881 8.8881 9.3305 9.3305 9.4452 9.4452 11.7297 11.7297 k = 0.1413 0.0816 0.0577 ( 1131 PWs) bands (ev): -6.4684 -6.4684 0.5994 0.5994 4.3110 4.3110 4.9317 4.9317 5.2460 5.2460 8.7963 8.7963 9.2245 9.2245 9.3517 9.3517 11.7476 11.7476 k = 0.1522 0.0879 0.0621 ( 1131 PWs) bands (ev): -6.4363 -6.4363 0.4868 0.4868 4.3230 4.3230 4.9357 4.9357 5.2888 5.2888 8.7024 8.7024 9.1170 9.1170 9.2566 9.2566 11.7713 11.7713 k = 0.1630 0.0941 0.0666 ( 1122 PWs) bands (ev): -6.4020 -6.4020 0.3710 0.3710 4.3347 4.3347 4.9404 4.9404 5.3318 5.3318 8.6069 8.6069 9.0086 9.0086 9.1602 9.1602 11.8014 11.8014 k = 0.1739 0.1004 0.0710 ( 1122 PWs) bands (ev): -6.3655 -6.3655 0.2526 0.2526 4.3461 4.3461 4.9456 4.9456 5.3748 5.3748 8.5104 8.5104 8.8998 8.8998 9.0630 9.0630 11.8379 11.8379 k = 0.1848 0.1067 0.0754 ( 1122 PWs) bands (ev): -6.3268 -6.3268 0.1318 0.1318 4.3574 4.3574 4.9516 4.9516 5.4176 5.4176 8.4134 8.4134 8.7911 8.7911 8.9654 8.9654 11.8812 11.8812 k = 0.1957 0.1130 0.0799 ( 1122 PWs) bands (ev): -6.2860 -6.2860 0.0093 0.0093 4.3686 4.3686 4.9582 4.9582 5.4598 5.4598 8.3163 8.3163 8.6828 8.6828 8.8678 8.8678 11.9312 11.9312 k = 0.2065 0.1192 0.0843 ( 1122 PWs) bands (ev): -6.2431 -6.2431 -0.1147 -0.1147 4.3798 4.3798 4.9656 4.9656 5.5014 5.5014 8.2193 8.2193 8.5752 8.5752 8.7705 8.7705 11.9881 11.9881 k = 0.2174 0.1255 0.0887 ( 1119 PWs) bands (ev): -6.1981 -6.1981 -0.2397 -0.2397 4.3912 4.3912 4.9738 4.9738 5.5422 5.5422 8.1230 8.1230 8.4686 8.4686 8.6737 8.6737 12.0519 12.0519 k = 0.2283 0.1318 0.0932 ( 1116 PWs) bands (ev): -6.1511 -6.1511 -0.3655 -0.3655 4.4027 4.4027 4.9829 4.9829 5.5821 5.5821 8.0276 8.0276 8.3633 8.3633 8.5777 8.5777 12.1226 12.1226 k = 0.2391 0.1381 0.0976 ( 1116 PWs) bands (ev): -6.1022 -6.1022 -0.4917 -0.4917 4.4145 4.4145 4.9927 4.9927 5.6212 5.6212 7.9333 7.9333 8.2595 8.2595 8.4826 8.4826 12.2001 12.2001 k = 0.2500 0.1443 0.1021 ( 1116 PWs) bands (ev): -6.0515 -6.0515 -0.6180 -0.6180 4.4265 4.4265 5.0035 5.0035 5.6594 5.6594 7.8404 7.8404 8.1574 8.1574 8.3887 8.3887 12.2844 12.2844 k = 0.2609 0.1506 0.1065 ( 1113 PWs) bands (ev): -5.9989 -5.9989 -0.7441 -0.7441 4.4389 4.4389 5.0151 5.0151 5.6967 5.6967 7.7491 7.7491 8.0572 8.0572 8.2960 8.2960 12.3752 12.3752 k = 0.2717 0.1569 0.1109 ( 1119 PWs) bands (ev): -5.9447 -5.9447 -0.8697 -0.8697 4.4516 4.4516 5.0277 5.0277 5.7333 5.7333 7.6597 7.6597 7.9590 7.9590 8.2049 8.2049 12.4725 12.4725 k = 0.2826 0.1632 0.1154 ( 1119 PWs) bands (ev): -5.8890 -5.8890 -0.9945 -0.9945 4.4647 4.4647 5.0411 5.0411 5.7692 5.7692 7.5724 7.5724 7.8631 7.8631 8.1153 8.1153 12.5760 12.5760 k = 0.2935 0.1694 0.1198 ( 1113 PWs) bands (ev): -5.8317 -5.8317 -1.1183 -1.1183 4.4781 4.4781 5.0554 5.0554 5.8045 5.8045 7.4874 7.4874 7.7695 7.7695 8.0274 8.0274 12.6856 12.6856 k = 0.3043 0.1757 0.1242 ( 1113 PWs) bands (ev): -5.7732 -5.7732 -1.2407 -1.2407 4.4919 4.4919 5.0706 5.0706 5.8392 5.8392 7.4048 7.4048 7.6785 7.6785 7.9414 7.9414 12.8012 12.8012 k = 0.3152 0.1820 0.1287 ( 1119 PWs) bands (ev): -5.7136 -5.7136 -1.3615 -1.3615 4.5060 4.5060 5.0866 5.0866 5.8736 5.8736 7.3249 7.3249 7.5902 7.5902 7.8572 7.8572 12.9224 12.9224 k = 0.3261 0.1883 0.1331 ( 1125 PWs) bands (ev): -5.6530 -5.6530 -1.4804 -1.4804 4.5204 4.5204 5.1033 5.1033 5.9077 5.9077 7.2478 7.2478 7.5047 7.5047 7.7751 7.7751 13.0490 13.0490 k = 0.3370 0.1945 0.1376 ( 1131 PWs) bands (ev): -5.5917 -5.5917 -1.5969 -1.5969 4.5350 4.5350 5.1207 5.1207 5.9415 5.9415 7.1738 7.1738 7.4223 7.4223 7.6950 7.6950 13.1809 13.1809 k = 0.3478 0.2008 0.1420 ( 1131 PWs) bands (ev): -5.5299 -5.5299 -1.7108 -1.7108 4.5496 4.5496 5.1388 5.1388 5.9753 5.9753 7.1030 7.1030 7.3431 7.3431 7.6172 7.6172 13.3179 13.3179 k = 0.3587 0.2071 0.1464 ( 1131 PWs) bands (ev): -5.4680 -5.4680 -1.8216 -1.8216 4.5644 4.5644 5.1573 5.1573 6.0090 6.0090 7.0356 7.0356 7.2673 7.2673 7.5418 7.5418 13.4597 13.4597 k = 0.3696 0.2134 0.1509 ( 1125 PWs) bands (ev): -5.4064 -5.4064 -1.9288 -1.9288 4.5790 4.5790 5.1761 5.1761 6.0427 6.0427 6.9719 6.9719 7.1952 7.1952 7.4687 7.4687 13.6061 13.6061 k = 0.3804 0.2196 0.1553 ( 1125 PWs) bands (ev): -5.3453 -5.3453 -2.0321 -2.0321 4.5934 4.5934 5.1951 5.1951 6.0763 6.0763 6.9120 6.9120 7.1270 7.1270 7.3983 7.3983 13.7569 13.7569 k = 0.3913 0.2259 0.1597 ( 1125 PWs) bands (ev): -5.2855 -5.2855 -2.1307 -2.1307 4.6075 4.6075 5.2140 5.2140 6.1100 6.1100 6.8562 6.8562 7.0628 7.0628 7.3306 7.3306 13.9117 13.9117 k = 0.4022 0.2322 0.1642 ( 1125 PWs) bands (ev): -5.2273 -5.2273 -2.2241 -2.2241 4.6210 4.6210 5.2327 5.2327 6.1435 6.1435 6.8047 6.8047 7.0032 7.0032 7.2659 7.2659 14.0704 14.0704 k = 0.4130 0.2385 0.1686 ( 1125 PWs) bands (ev): -5.1716 -5.1716 -2.3116 -2.3116 4.6338 4.6338 5.2507 5.2507 6.1767 6.1767 6.7578 6.7578 6.9483 6.9483 7.2045 7.2045 14.2326 14.2326 k = 0.4239 0.2447 0.1731 ( 1113 PWs) bands (ev): -5.1190 -5.1190 -2.3922 -2.3922 4.6458 4.6458 5.2680 5.2680 6.2094 6.2094 6.7157 6.7157 6.8985 6.8985 7.1467 7.1467 14.3981 14.3981 k = 0.4348 0.2510 0.1775 ( 1119 PWs) bands (ev): -5.0705 -5.0705 -2.4651 -2.4651 4.6566 4.6566 5.2839 5.2839 6.2410 6.2410 6.6785 6.6785 6.8542 6.8542 7.0931 7.0931 14.5664 14.5664 k = 0.4457 0.2573 0.1819 ( 1119 PWs) bands (ev): -5.0269 -5.0269 -2.5294 -2.5294 4.6662 4.6662 5.2983 5.2983 6.2711 6.2711 6.6467 6.6467 6.8158 6.8158 7.0443 7.0443 14.7370 14.7370 k = 0.4565 0.2636 0.1864 ( 1119 PWs) bands (ev): -4.9894 -4.9894 -2.5839 -2.5839 4.6743 4.6743 5.3108 5.3108 6.2987 6.2987 6.6202 6.6202 6.7837 6.7837 7.0012 7.0012 14.9091 14.9091 k = 0.4674 0.2698 0.1908 ( 1119 PWs) bands (ev): -4.9589 -4.9589 -2.6276 -2.6276 4.6808 4.6808 5.3209 5.3209 6.3227 6.3227 6.5995 6.5995 6.7582 6.7582 6.9652 6.9652 15.0815 15.0815 k = 0.4783 0.2761 0.1952 ( 1119 PWs) bands (ev): -4.9364 -4.9364 -2.6596 -2.6596 4.6856 4.6856 5.3284 5.3284 6.3416 6.3416 6.5845 6.5845 6.7398 6.7398 6.9378 6.9378 15.2510 15.2510 k = 0.4891 0.2824 0.1997 ( 1113 PWs) bands (ev): -4.9225 -4.9225 -2.6792 -2.6792 4.6885 4.6885 5.3330 5.3330 6.3537 6.3537 6.5755 6.5755 6.7286 6.7286 6.9204 6.9204 15.4061 15.4061 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -4.9178 -4.9178 -2.6858 -2.6858 4.6894 4.6894 5.3345 5.3345 6.3580 6.3580 6.5725 6.5725 6.7249 6.7249 6.9145 6.9145 15.4893 15.4893 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -4.9178 -4.9178 -2.6858 -2.6858 4.6894 4.6894 5.3345 5.3345 6.3580 6.3580 6.5725 6.5725 6.7249 6.7249 6.9145 6.9145 15.4893 15.4893 k = 0.5038 0.2777 0.2103 ( 1116 PWs) bands (ev): -4.9171 -4.9171 -2.6847 -2.6847 4.6792 4.6792 5.3181 5.3181 6.2885 6.2885 6.6163 6.6163 6.7679 6.7679 6.9294 6.9294 15.4734 15.4734 k = 0.5076 0.2668 0.2165 ( 1120 PWs) bands (ev): -4.9151 -4.9151 -2.6816 -2.6816 4.6487 4.6487 5.2714 5.2714 6.1673 6.1673 6.6658 6.6658 6.8822 6.8822 6.9814 6.9814 15.4271 15.4271 k = 0.5114 0.2559 0.2227 ( 1124 PWs) bands (ev): -4.9118 -4.9118 -2.6763 -2.6763 4.5976 4.5976 5.2013 5.2013 6.0434 6.0434 6.7119 6.7119 6.9854 6.9854 7.1062 7.1062 15.3521 15.3521 k = 0.5152 0.2449 0.2289 ( 1129 PWs) bands (ev): -4.9072 -4.9072 -2.6689 -2.6689 4.5260 4.5260 5.1162 5.1162 5.9245 5.9245 6.7653 6.7653 7.0684 7.0684 7.2857 7.2857 15.2501 15.2501 k = 0.5189 0.2340 0.2351 ( 1127 PWs) bands (ev): -4.9012 -4.9012 -2.6595 -2.6595 4.4344 4.4344 5.0243 5.0243 5.8112 5.8112 6.8279 6.8279 7.1569 7.1569 7.4831 7.4831 15.1233 15.1233 k = 0.5227 0.2231 0.2412 ( 1123 PWs) bands (ev): -4.8940 -4.8940 -2.6480 -2.6480 4.3243 4.3243 4.9315 4.9315 5.7030 5.7030 6.8989 6.8989 7.2533 7.2533 7.6897 7.6897 14.9771 14.9771 k = 0.5265 0.2121 0.2474 ( 1125 PWs) bands (ev): -4.8855 -4.8855 -2.6345 -2.6345 4.1983 4.1983 4.8408 4.8408 5.5989 5.5989 6.9774 6.9774 7.3563 7.3563 7.9027 7.9027 14.8175 14.8175 k = 0.5303 0.2012 0.2536 ( 1123 PWs) bands (ev): -4.8759 -4.8759 -2.6190 -2.6190 4.0599 4.0599 4.7535 4.7535 5.4983 5.4983 7.0622 7.0622 7.4647 7.4647 8.1205 8.1205 14.6499 14.6499 k = 0.5341 0.1903 0.2598 ( 1123 PWs) bands (ev): -4.8651 -4.8651 -2.6015 -2.6015 3.9126 3.9126 4.6695 4.6695 5.4008 5.4008 7.1524 7.1524 7.5771 7.5771 8.3419 8.3419 14.4776 14.4776 k = 0.5379 0.1793 0.2660 ( 1119 PWs) bands (ev): -4.8531 -4.8531 -2.5821 -2.5821 3.7594 3.7594 4.5883 4.5883 5.3059 5.3059 7.2472 7.2472 7.6928 7.6928 8.5662 8.5662 14.3032 14.3032 k = 0.5417 0.1684 0.2722 ( 1121 PWs) bands (ev): -4.8402 -4.8402 -2.5609 -2.5609 3.6029 3.6029 4.5095 4.5095 5.2135 5.2135 7.3456 7.3456 7.8109 7.8109 8.7926 8.7926 14.1282 14.1282 k = 0.5455 0.1575 0.2784 ( 1119 PWs) bands (ev): -4.8262 -4.8262 -2.5378 -2.5378 3.4449 3.4449 4.4328 4.4328 5.1234 5.1234 7.4472 7.4472 7.9309 7.9309 9.0205 9.0205 13.9535 13.9535 k = 0.5492 0.1465 0.2845 ( 1119 PWs) bands (ev): -4.8114 -4.8114 -2.5130 -2.5130 3.2869 3.2869 4.3579 4.3579 5.0357 5.0357 7.5512 7.5512 8.0523 8.0523 9.2494 9.2494 13.7799 13.7799 k = 0.5530 0.1356 0.2907 ( 1119 PWs) bands (ev): -4.7958 -4.7958 -2.4866 -2.4866 3.1300 3.1300 4.2848 4.2848 4.9501 4.9501 7.6572 7.6572 8.1747 8.1747 9.4787 9.4787 13.6080 13.6080 k = 0.5568 0.1247 0.2969 ( 1121 PWs) bands (ev): -4.7794 -4.7794 -2.4585 -2.4585 2.9752 2.9752 4.2134 4.2134 4.8669 4.8669 7.7648 7.7648 8.2976 8.2976 9.7076 9.7076 13.4382 13.4382 k = 0.5606 0.1137 0.3031 ( 1125 PWs) bands (ev): -4.7624 -4.7624 -2.4290 -2.4290 2.8233 2.8233 4.1438 4.1438 4.7858 4.7858 7.8734 7.8734 8.4206 8.4206 9.9357 9.9357 13.2708 13.2708 k = 0.5644 0.1028 0.3093 ( 1125 PWs) bands (ev): -4.7449 -4.7449 -2.3981 -2.3981 2.6748 2.6748 4.0759 4.0759 4.7070 4.7070 7.9827 7.9827 8.5435 8.5435 10.1623 10.1623 13.1061 13.1061 k = 0.5682 0.0919 0.3155 ( 1127 PWs) bands (ev): -4.7271 -4.7271 -2.3659 -2.3659 2.5303 2.5303 4.0098 4.0098 4.6304 4.6304 8.0924 8.0924 8.6657 8.6657 10.3864 10.3864 12.9444 12.9444 k = 0.5720 0.0809 0.3217 ( 1123 PWs) bands (ev): -4.7090 -4.7090 -2.3325 -2.3325 2.3904 2.3904 3.9457 3.9457 4.5561 4.5561 8.2021 8.2021 8.7871 8.7871 10.6073 10.6073 12.7860 12.7860 k = 0.5758 0.0700 0.3278 ( 1125 PWs) bands (ev): -4.6908 -4.6908 -2.2981 -2.2981 2.2554 2.2554 3.8834 3.8834 4.4840 4.4840 8.3114 8.3114 8.9071 8.9071 10.8238 10.8238 12.6312 12.6312 k = 0.5795 0.0590 0.3340 ( 1123 PWs) bands (ev): -4.6727 -4.6727 -2.2628 -2.2628 2.1259 2.1259 3.8231 3.8231 4.4141 4.4141 8.4201 8.4201 9.0254 9.0254 11.0347 11.0347 12.4805 12.4805 k = 0.5833 0.0481 0.3402 ( 1124 PWs) bands (ev): -4.6548 -4.6548 -2.2268 -2.2268 2.0024 2.0024 3.7648 3.7648 4.3465 4.3465 8.5278 8.5278 9.1416 9.1416 11.2379 11.2379 12.3350 12.3350 k = 0.5871 0.0372 0.3464 ( 1122 PWs) bands (ev): -4.6374 -4.6374 -2.1903 -2.1903 1.8852 1.8852 3.7085 3.7085 4.2812 4.2812 8.6343 8.6343 9.2553 9.2553 11.4301 11.4301 12.1969 12.1969 k = 0.5909 0.0262 0.3526 ( 1124 PWs) bands (ev): -4.6207 -4.6207 -2.1533 -2.1533 1.7748 1.7748 3.6544 3.6544 4.2182 4.2182 8.7393 8.7393 9.3662 9.3662 11.6022 11.6022 12.0740 12.0740 k = 0.5947 0.0153 0.3588 ( 1123 PWs) bands (ev): -4.6048 -4.6048 -2.1161 -2.1161 1.6717 1.6717 3.6023 3.6023 4.1575 4.1575 8.8425 8.8425 9.4738 9.4738 11.7153 11.7153 12.0039 12.0039 k = 0.5985 0.0044 0.3649 ( 1127 PWs) bands (ev): -4.5901 -4.5901 -2.0788 -2.0788 1.5763 1.5763 3.5525 3.5525 4.0991 4.0991 8.9436 8.9436 9.5777 9.5777 11.6884 11.6884 12.0663 12.0663 k = 0.6023-0.0066 0.3711 ( 1129 PWs) bands (ev): -4.5767 -4.5767 -2.0417 -2.0417 1.4890 1.4890 3.5048 3.5048 4.0429 4.0429 9.0424 9.0424 9.6776 9.6776 11.5860 11.5860 12.1950 12.1950 k = 0.6061-0.0175 0.3773 ( 1129 PWs) bands (ev): -4.5649 -4.5649 -2.0048 -2.0048 1.4103 1.4103 3.4594 3.4594 3.9891 3.9891 9.1386 9.1386 9.7730 9.7730 11.4699 11.4699 12.3269 12.3269 k = 0.6098-0.0284 0.3835 ( 1133 PWs) bands (ev): -4.5550 -4.5550 -1.9683 -1.9683 1.3405 1.3405 3.4161 3.4161 3.9377 3.9377 9.2321 9.2321 9.8636 9.8636 11.3530 11.3530 12.4478 12.4478 k = 0.6136-0.0394 0.3897 ( 1133 PWs) bands (ev): -4.5472 -4.5472 -1.9324 -1.9324 1.2801 1.2801 3.3752 3.3752 3.8885 3.8885 9.3226 9.3226 9.9488 9.9488 11.2386 11.2386 12.5531 12.5531 k = 0.6174-0.0503 0.3959 ( 1133 PWs) bands (ev): -4.5418 -4.5418 -1.8970 -1.8970 1.2293 1.2293 3.3365 3.3365 3.8418 3.8418 9.4100 9.4100 10.0283 10.0283 11.1285 11.1285 12.6405 12.6405 k = 0.6212-0.0612 0.4021 ( 1135 PWs) bands (ev): -4.5390 -4.5390 -1.8622 -1.8622 1.1884 1.1884 3.3001 3.3001 3.7973 3.7973 9.4940 9.4940 10.1013 10.1013 11.0238 11.0238 12.7086 12.7086 k = 0.6250-0.0722 0.4082 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.8281 -1.8281 1.1577 1.1577 3.2659 3.2659 3.7552 3.7552 9.5744 9.5744 10.1667 10.1667 10.9260 10.9260 12.7568 12.7568 k = 0.6250-0.0722 0.4082 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.8281 -1.8281 1.1577 1.1577 3.2659 3.2659 3.7552 3.7552 9.5744 9.5744 10.1667 10.1667 10.9260 10.9260 12.7568 12.7568 k = 0.6184-0.0684 0.4190 ( 1135 PWs) bands (ev): -4.5387 -4.5387 -1.8280 -1.8280 1.1587 1.1587 3.2277 3.2277 3.7958 3.7958 9.5293 9.5293 10.2090 10.2090 10.9322 10.9322 12.7559 12.7559 k = 0.6118-0.0646 0.4297 ( 1132 PWs) bands (ev): -4.5374 -4.5374 -1.8277 -1.8277 1.1619 1.1619 3.1371 3.1371 3.8934 3.8934 9.4200 9.4200 10.3097 10.3097 10.9512 10.9512 12.7530 12.7530 k = 0.6053-0.0608 0.4405 ( 1132 PWs) bands (ev): -4.5352 -4.5352 -1.8272 -1.8272 1.1672 1.1672 3.0249 3.0249 4.0171 4.0171 9.2809 9.2809 10.4325 10.4325 10.9847 10.9847 12.7482 12.7482 k = 0.5987-0.0570 0.4512 ( 1132 PWs) bands (ev): -4.5322 -4.5322 -1.8266 -1.8266 1.1745 1.1745 2.9054 2.9054 4.1526 4.1526 9.1289 9.1289 10.5578 10.5578 11.0353 11.0353 12.7414 12.7414 k = 0.5921-0.0532 0.4620 ( 1128 PWs) bands (ev): -4.5284 -4.5284 -1.8258 -1.8258 1.1840 1.1840 2.7845 2.7845 4.2941 4.2941 8.9712 8.9712 10.6750 10.6750 11.1062 11.1062 12.7326 12.7326 k = 0.5855-0.0494 0.4727 ( 1128 PWs) bands (ev): -4.5240 -4.5240 -1.8250 -1.8250 1.1954 1.1954 2.6648 2.6648 4.4387 4.4387 8.8112 8.8112 10.7790 10.7790 11.1987 11.1987 12.7218 12.7218 k = 0.5789-0.0456 0.4835 ( 1124 PWs) bands (ev): -4.5189 -4.5189 -1.8241 -1.8241 1.2089 1.2089 2.5480 2.5480 4.5848 4.5848 8.6511 8.6511 10.8705 10.8705 11.3097 11.3097 12.7088 12.7088 k = 0.5724-0.0418 0.4942 ( 1120 PWs) bands (ev): -4.5132 -4.5132 -1.8234 -1.8234 1.2243 1.2243 2.4350 2.4350 4.7311 4.7311 8.4921 8.4921 10.9541 10.9541 11.4330 11.4330 12.6936 12.6936 k = 0.5658-0.0380 0.5049 ( 1118 PWs) bands (ev): -4.5071 -4.5071 -1.8226 -1.8226 1.2416 1.2416 2.3267 2.3267 4.8766 4.8766 8.3353 8.3353 11.0348 11.0348 11.5619 11.5619 12.6762 12.6762 k = 0.5592-0.0342 0.5157 ( 1123 PWs) bands (ev): -4.5008 -4.5008 -1.8221 -1.8221 1.2607 1.2607 2.2237 2.2237 5.0203 5.0203 8.1816 8.1816 11.1164 11.1164 11.6914 11.6914 12.6562 12.6562 k = 0.5526-0.0304 0.5264 ( 1121 PWs) bands (ev): -4.4942 -4.4942 -1.8217 -1.8217 1.2814 1.2814 2.1266 2.1266 5.1610 5.1610 8.0322 8.0322 11.2011 11.2011 11.8176 11.8176 12.6336 12.6336 k = 0.5461-0.0266 0.5372 ( 1119 PWs) bands (ev): -4.4876 -4.4876 -1.8216 -1.8216 1.3036 1.3036 2.0359 2.0359 5.2975 5.2975 7.8883 7.8883 11.2901 11.2901 11.9374 11.9374 12.6083 12.6083 k = 0.5395-0.0228 0.5479 ( 1119 PWs) bands (ev): -4.4812 -4.4812 -1.8217 -1.8217 1.3269 1.3269 1.9525 1.9525 5.4280 5.4280 7.7517 7.7517 11.3840 11.3840 12.0477 12.0477 12.5804 12.5804 k = 0.5329-0.0190 0.5587 ( 1119 PWs) bands (ev): -4.4751 -4.4751 -1.8221 -1.8221 1.3510 1.3510 1.8770 1.8770 5.5502 5.5502 7.6244 7.6244 11.4828 11.4828 12.1445 12.1445 12.5506 12.5506 k = 0.5263-0.0152 0.5694 ( 1125 PWs) bands (ev): -4.4696 -4.4696 -1.8227 -1.8227 1.3750 1.3750 1.8104 1.8104 5.6609 5.6609 7.5097 7.5097 11.5859 11.5859 12.2205 12.2205 12.5231 12.5231 k = 0.5197-0.0114 0.5801 ( 1127 PWs) bands (ev): -4.4649 -4.4649 -1.8234 -1.8234 1.3977 1.3977 1.7544 1.7544 5.7560 5.7560 7.4115 7.4115 11.6918 11.6918 12.2605 12.2605 12.5099 12.5099 k = 0.5132-0.0076 0.5909 ( 1125 PWs) bands (ev): -4.4613 -4.4613 -1.8241 -1.8241 1.4171 1.4171 1.7110 1.7110 5.8301 5.8301 7.3352 7.3352 11.7967 11.7967 12.2493 12.2493 12.5256 12.5256 k = 0.5066-0.0038 0.6016 ( 1124 PWs) bands (ev): -4.4589 -4.4589 -1.8247 -1.8247 1.4302 1.4302 1.6835 1.6835 5.8775 5.8775 7.2865 7.2865 11.8893 11.8893 12.2033 12.2033 12.5610 12.5610 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): -4.4580 -4.4580 -1.8249 -1.8249 1.4347 1.4347 1.6742 1.6742 5.8937 5.8937 7.2698 7.2698 11.9340 11.9340 12.1729 12.1729 12.5866 12.5866 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): -4.4580 -4.4580 -1.8249 -1.8249 1.4347 1.4347 1.6742 1.6742 5.8937 5.8937 7.2698 7.2698 11.9340 11.9340 12.1729 12.1729 12.5866 12.5866 k = 0.5000 0.0078 0.6013 ( 1124 PWs) bands (ev): -4.4590 -4.4590 -1.8272 -1.8272 1.4391 1.4391 1.6786 1.6786 5.8929 5.8929 7.2686 7.2686 11.9323 11.9323 12.1752 12.1752 12.5828 12.5828 k = 0.5000 0.0156 0.5903 ( 1124 PWs) bands (ev): -4.4619 -4.4619 -1.8342 -1.8342 1.4524 1.4524 1.6920 1.6920 5.8903 5.8903 7.2650 7.2650 11.9267 11.9267 12.1816 12.1816 12.5720 12.5720 k = 0.5000 0.0234 0.5793 ( 1128 PWs) bands (ev): -4.4668 -4.4668 -1.8457 -1.8457 1.4743 1.4743 1.7143 1.7143 5.8861 5.8861 7.2590 7.2590 11.9148 11.9148 12.1906 12.1906 12.5539 12.5539 k = 0.5000 0.0312 0.5682 ( 1130 PWs) bands (ev): -4.4735 -4.4735 -1.8613 -1.8613 1.5047 1.5047 1.7453 1.7453 5.8803 5.8803 7.2508 7.2508 11.8932 11.8932 12.1980 12.1980 12.5194 12.5194 k = 0.5000 0.0390 0.5572 ( 1124 PWs) bands (ev): -4.4819 -4.4819 -1.8810 -1.8810 1.5431 1.5431 1.7852 1.7852 5.8729 5.8729 7.2404 7.2404 11.8576 11.8576 12.1944 12.1944 12.4755 12.4755 k = 0.5000 0.0468 0.5462 ( 1122 PWs) bands (ev): -4.4921 -4.4921 -1.9041 -1.9041 1.5893 1.5893 1.8336 1.8336 5.8640 5.8640 7.2279 7.2279 11.8041 11.8041 12.1627 12.1627 12.4482 12.4482 k = 0.5000 0.0546 0.5351 ( 1122 PWs) bands (ev): -4.5039 -4.5039 -1.9305 -1.9305 1.6428 1.6428 1.8905 1.8905 5.8539 5.8539 7.2136 7.2136 11.7306 11.7306 12.0915 12.0915 12.4514 12.4514 k = 0.5000 0.0624 0.5241 ( 1122 PWs) bands (ev): -4.5171 -4.5171 -1.9596 -1.9596 1.7033 1.7033 1.9557 1.9557 5.8424 5.8424 7.1975 7.1975 11.6371 11.6371 11.9880 11.9880 12.4799 12.4799 k = 0.5000 0.0702 0.5131 ( 1122 PWs) bands (ev): -4.5316 -4.5316 -1.9910 -1.9910 1.7704 1.7704 2.0288 2.0288 5.8299 5.8299 7.1799 7.1799 11.5252 11.5252 11.8624 11.8624 12.5246 12.5246 k = 0.5000 0.0780 0.5020 ( 1118 PWs) bands (ev): -4.5473 -4.5473 -2.0243 -2.0243 1.8438 1.8438 2.1095 2.1095 5.8165 5.8165 7.1609 7.1609 11.3972 11.3972 11.7211 11.7211 12.5806 12.5806 k = 0.5000 0.0858 0.4910 ( 1116 PWs) bands (ev): -4.5640 -4.5640 -2.0590 -2.0590 1.9232 1.9232 2.1976 2.1976 5.8023 5.8023 7.1408 7.1408 11.2553 11.2553 11.5676 11.5676 12.6456 12.6456 k = 0.5000 0.0936 0.4800 ( 1120 PWs) bands (ev): -4.5816 -4.5816 -2.0948 -2.0948 2.0084 2.0084 2.2926 2.2926 5.7874 5.7874 7.1197 7.1197 11.1016 11.1016 11.4041 11.4041 12.7184 12.7184 k = 0.5000 0.1014 0.4689 ( 1120 PWs) bands (ev): -4.5999 -4.5999 -2.1314 -2.1314 2.0992 2.0992 2.3940 2.3940 5.7721 5.7721 7.0978 7.0978 10.9378 10.9378 11.2322 11.2322 12.7983 12.7983 k = 0.5000 0.1092 0.4579 ( 1120 PWs) bands (ev): -4.6187 -4.6187 -2.1683 -2.1683 2.1952 2.1952 2.5016 2.5016 5.7566 5.7566 7.0754 7.0754 10.7655 10.7655 11.0532 11.0532 12.8848 12.8848 k = 0.5000 0.1170 0.4469 ( 1120 PWs) bands (ev): -4.6380 -4.6380 -2.2052 -2.2052 2.2964 2.2964 2.6150 2.6150 5.7409 5.7409 7.0526 7.0526 10.5861 10.5861 10.8682 10.8682 12.9775 12.9775 k = 0.5000 0.1248 0.4358 ( 1120 PWs) bands (ev): -4.6574 -4.6574 -2.2420 -2.2420 2.4024 2.4024 2.7337 2.7337 5.7255 5.7255 7.0296 7.0296 10.4006 10.4006 10.6782 10.6782 13.0761 13.0761 k = 0.5000 0.1326 0.4248 ( 1118 PWs) bands (ev): -4.6770 -4.6770 -2.2783 -2.2783 2.5132 2.5132 2.8574 2.8574 5.7104 5.7104 7.0065 7.0065 10.2101 10.2101 10.4839 10.4839 13.1801 13.1801 k = 0.5000 0.1404 0.4138 ( 1118 PWs) bands (ev): -4.6965 -4.6965 -2.3139 -2.3139 2.6283 2.6283 2.9858 2.9858 5.6958 5.6958 6.9836 6.9836 10.0156 10.0156 10.2861 10.2861 13.2894 13.2894 k = 0.5000 0.1482 0.4027 ( 1118 PWs) bands (ev): -4.7158 -4.7158 -2.3486 -2.3486 2.7477 2.7477 3.1184 3.1184 5.6821 5.6821 6.9609 6.9609 9.8180 9.8180 10.0854 10.0854 13.4036 13.4036 k = 0.5000 0.1560 0.3917 ( 1120 PWs) bands (ev): -4.7348 -4.7348 -2.3822 -2.3822 2.8709 2.8709 3.2550 3.2550 5.6694 5.6694 6.9387 6.9387 9.6180 9.6180 9.8825 9.8825 13.5224 13.5224 k = 0.5000 0.1638 0.3807 ( 1118 PWs) bands (ev): -4.7534 -4.7534 -2.4146 -2.4146 2.9976 2.9976 3.3951 3.3951 5.6582 5.6582 6.9170 6.9170 9.4163 9.4163 9.6779 9.6779 13.6455 13.6455 k = 0.5000 0.1716 0.3696 ( 1122 PWs) bands (ev): -4.7714 -4.7714 -2.4456 -2.4456 3.1276 3.1276 3.5384 3.5384 5.6487 5.6487 6.8959 6.8959 9.2138 9.2138 9.4719 9.4719 13.7726 13.7726 k = 0.5000 0.1794 0.3586 ( 1122 PWs) bands (ev): -4.7887 -4.7887 -2.4751 -2.4751 3.2603 3.2603 3.6845 3.6845 5.6415 5.6415 6.8756 6.8756 9.0111 9.0111 9.2652 9.2652 13.9033 13.9033 k = 0.5000 0.1872 0.3476 ( 1120 PWs) bands (ev): -4.8052 -4.8052 -2.5030 -2.5030 3.3953 3.3953 3.8329 3.8329 5.6369 5.6369 6.8562 6.8562 8.8088 8.8088 9.0581 9.0581 14.0373 14.0373 k = 0.5000 0.1951 0.3365 ( 1120 PWs) bands (ev): -4.8209 -4.8209 -2.5292 -2.5292 3.5318 3.5318 3.9829 3.9829 5.6358 5.6358 6.8376 6.8376 8.6077 8.6077 8.8511 8.8511 14.1740 14.1740 k = 0.5000 0.2029 0.3255 ( 1118 PWs) bands (ev): -4.8356 -4.8356 -2.5535 -2.5535 3.6691 3.6691 4.1339 4.1339 5.6390 5.6390 6.8200 6.8200 8.4086 8.4086 8.6445 8.6445 14.3129 14.3129 k = 0.5000 0.2107 0.3145 ( 1122 PWs) bands (ev): -4.8493 -4.8493 -2.5760 -2.5760 3.8062 3.8062 4.2850 4.2850 5.6477 5.6477 6.8034 6.8034 8.2124 8.2124 8.4387 8.4387 14.4533 14.4533 k = 0.5000 0.2185 0.3034 ( 1124 PWs) bands (ev): -4.8619 -4.8619 -2.5965 -2.5965 3.9417 3.9417 4.4348 4.4348 5.6635 5.6635 6.7877 6.7877 8.0200 8.0200 8.2341 8.2341 14.5943 14.5943 k = 0.5000 0.2263 0.2924 ( 1124 PWs) bands (ev): -4.8734 -4.8734 -2.6150 -2.6150 4.0740 4.0740 4.5818 4.5818 5.6884 5.6884 6.7728 6.7728 7.8328 7.8328 8.0312 8.0312 14.7347 14.7347 k = 0.5000 0.2341 0.2814 ( 1124 PWs) bands (ev): -4.8836 -4.8836 -2.6314 -2.6314 4.2008 4.2008 4.7241 4.7241 5.7250 5.7250 6.7585 6.7585 7.6526 7.6526 7.8305 7.8305 14.8729 14.8729 k = 0.5000 0.2419 0.2703 ( 1124 PWs) bands (ev): -4.8926 -4.8926 -2.6457 -2.6457 4.3193 4.3193 4.8591 4.8591 5.7763 5.7763 6.7443 6.7443 7.4815 7.4815 7.6326 7.6326 15.0067 15.0067 k = 0.5000 0.2497 0.2593 ( 1128 PWs) bands (ev): -4.9002 -4.9002 -2.6579 -2.6579 4.4264 4.4264 4.9840 4.9840 5.8451 5.8451 6.7296 6.7296 7.3230 7.3230 7.4384 7.4384 15.1332 15.1332 k = 0.5000 0.2575 0.2483 ( 1126 PWs) bands (ev): -4.9065 -4.9065 -2.6679 -2.6679 4.5185 4.5185 5.0960 5.0960 5.9332 5.9332 6.7129 6.7129 7.1819 7.1819 7.2493 7.2493 15.2484 15.2484 k = 0.5000 0.2653 0.2372 ( 1126 PWs) bands (ev): -4.9114 -4.9114 -2.6757 -2.6757 4.5925 4.5925 5.1919 5.1919 6.0399 6.0399 6.6918 6.6918 7.0632 7.0632 7.0696 7.0696 15.3471 15.3471 k = 0.5000 0.2731 0.2262 ( 1120 PWs) bands (ev): -4.9150 -4.9150 -2.6813 -2.6813 4.6462 4.6462 5.2676 5.2676 6.1612 6.1612 6.6629 6.6629 6.9003 6.9003 6.9800 6.9800 15.4237 15.4237 k = 0.5000 0.2809 0.2152 ( 1114 PWs) bands (ev): -4.9171 -4.9171 -2.6847 -2.6847 4.6786 4.6786 5.3171 5.3171 6.2852 6.2852 6.6178 6.6178 6.7708 6.7708 6.9303 6.9303 15.4725 15.4725 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -4.9178 -4.9178 -2.6858 -2.6858 4.6894 4.6894 5.3345 5.3345 6.3580 6.3580 6.5725 6.5725 6.7249 6.7249 6.9145 6.9145 15.4893 15.4893 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -4.9178 -4.9178 -2.6858 -2.6858 4.6894 4.6894 5.3345 5.3345 6.3580 6.3580 6.5725 6.5725 6.7249 6.7249 6.9145 6.9145 15.4893 15.4893 k = 0.4962 0.2865 0.2165 ( 1116 PWs) bands (ev): -4.9171 -4.9171 -2.6847 -2.6847 4.6792 4.6792 5.3181 5.3181 6.2885 6.2885 6.6163 6.6163 6.7679 6.7679 6.9294 6.9294 15.4734 15.4734 k = 0.4924 0.2843 0.2289 ( 1120 PWs) bands (ev): -4.9151 -4.9151 -2.6816 -2.6816 4.6487 4.6487 5.2714 5.2714 6.1673 6.1673 6.6658 6.6658 6.8822 6.8822 6.9814 6.9814 15.4271 15.4271 k = 0.4886 0.2821 0.2412 ( 1124 PWs) bands (ev): -4.9118 -4.9118 -2.6763 -2.6763 4.5976 4.5976 5.2013 5.2013 6.0434 6.0434 6.7119 6.7119 6.9854 6.9854 7.1062 7.1062 15.3521 15.3521 k = 0.4848 0.2799 0.2536 ( 1129 PWs) bands (ev): -4.9072 -4.9072 -2.6689 -2.6689 4.5260 4.5260 5.1162 5.1162 5.9245 5.9245 6.7653 6.7653 7.0684 7.0684 7.2857 7.2857 15.2501 15.2501 k = 0.4811 0.2777 0.2660 ( 1127 PWs) bands (ev): -4.9012 -4.9012 -2.6595 -2.6595 4.4344 4.4344 5.0243 5.0243 5.8112 5.8112 6.8279 6.8279 7.1569 7.1569 7.4831 7.4831 15.1233 15.1233 k = 0.4773 0.2756 0.2784 ( 1123 PWs) bands (ev): -4.8940 -4.8940 -2.6480 -2.6480 4.3243 4.3243 4.9315 4.9315 5.7030 5.7030 6.8989 6.8989 7.2533 7.2533 7.6897 7.6897 14.9771 14.9771 k = 0.4735 0.2734 0.2907 ( 1125 PWs) bands (ev): -4.8855 -4.8855 -2.6345 -2.6345 4.1983 4.1983 4.8408 4.8408 5.5989 5.5989 6.9774 6.9774 7.3563 7.3563 7.9027 7.9027 14.8175 14.8175 k = 0.4697 0.2712 0.3031 ( 1123 PWs) bands (ev): -4.8759 -4.8759 -2.6190 -2.6190 4.0599 4.0599 4.7535 4.7535 5.4983 5.4983 7.0622 7.0622 7.4647 7.4647 8.1205 8.1205 14.6499 14.6499 k = 0.4659 0.2690 0.3155 ( 1123 PWs) bands (ev): -4.8651 -4.8651 -2.6015 -2.6015 3.9126 3.9126 4.6695 4.6695 5.4008 5.4008 7.1524 7.1524 7.5771 7.5771 8.3419 8.3419 14.4776 14.4776 k = 0.4621 0.2668 0.3278 ( 1119 PWs) bands (ev): -4.8531 -4.8531 -2.5821 -2.5821 3.7594 3.7594 4.5883 4.5883 5.3059 5.3059 7.2472 7.2472 7.6928 7.6928 8.5662 8.5662 14.3032 14.3032 k = 0.4583 0.2646 0.3402 ( 1121 PWs) bands (ev): -4.8402 -4.8402 -2.5609 -2.5609 3.6029 3.6029 4.5095 4.5095 5.2135 5.2135 7.3456 7.3456 7.8109 7.8109 8.7926 8.7926 14.1282 14.1282 k = 0.4545 0.2624 0.3526 ( 1119 PWs) bands (ev): -4.8262 -4.8262 -2.5378 -2.5378 3.4449 3.4449 4.4328 4.4328 5.1234 5.1234 7.4472 7.4472 7.9309 7.9309 9.0205 9.0205 13.9535 13.9535 k = 0.4508 0.2602 0.3649 ( 1119 PWs) bands (ev): -4.8114 -4.8114 -2.5130 -2.5130 3.2869 3.2869 4.3579 4.3579 5.0357 5.0357 7.5512 7.5512 8.0523 8.0523 9.2494 9.2494 13.7799 13.7799 k = 0.4470 0.2581 0.3773 ( 1119 PWs) bands (ev): -4.7958 -4.7958 -2.4866 -2.4866 3.1300 3.1300 4.2848 4.2848 4.9501 4.9501 7.6572 7.6572 8.1747 8.1747 9.4787 9.4787 13.6080 13.6080 k = 0.4432 0.2559 0.3897 ( 1121 PWs) bands (ev): -4.7794 -4.7794 -2.4585 -2.4585 2.9752 2.9752 4.2134 4.2134 4.8669 4.8669 7.7648 7.7648 8.2976 8.2976 9.7076 9.7076 13.4382 13.4382 k = 0.4394 0.2537 0.4021 ( 1125 PWs) bands (ev): -4.7624 -4.7624 -2.4290 -2.4290 2.8233 2.8233 4.1438 4.1438 4.7858 4.7858 7.8734 7.8734 8.4206 8.4206 9.9357 9.9357 13.2708 13.2708 k = 0.4356 0.2515 0.4144 ( 1125 PWs) bands (ev): -4.7449 -4.7449 -2.3981 -2.3981 2.6748 2.6748 4.0759 4.0759 4.7070 4.7070 7.9827 7.9827 8.5435 8.5435 10.1623 10.1623 13.1061 13.1061 k = 0.4318 0.2493 0.4268 ( 1127 PWs) bands (ev): -4.7271 -4.7271 -2.3659 -2.3659 2.5303 2.5303 4.0098 4.0098 4.6304 4.6304 8.0924 8.0924 8.6657 8.6657 10.3864 10.3864 12.9444 12.9444 k = 0.4280 0.2471 0.4392 ( 1123 PWs) bands (ev): -4.7090 -4.7090 -2.3325 -2.3325 2.3904 2.3904 3.9457 3.9457 4.5561 4.5561 8.2021 8.2021 8.7871 8.7871 10.6073 10.6073 12.7860 12.7860 k = 0.4242 0.2449 0.4515 ( 1125 PWs) bands (ev): -4.6908 -4.6908 -2.2981 -2.2981 2.2554 2.2554 3.8834 3.8834 4.4840 4.4840 8.3114 8.3114 8.9071 8.9071 10.8238 10.8238 12.6312 12.6312 k = 0.4205 0.2427 0.4639 ( 1123 PWs) bands (ev): -4.6727 -4.6727 -2.2628 -2.2628 2.1259 2.1259 3.8231 3.8231 4.4141 4.4141 8.4201 8.4201 9.0254 9.0254 11.0347 11.0347 12.4805 12.4805 k = 0.4167 0.2406 0.4763 ( 1124 PWs) bands (ev): -4.6548 -4.6548 -2.2268 -2.2268 2.0024 2.0024 3.7648 3.7648 4.3465 4.3465 8.5278 8.5278 9.1416 9.1416 11.2379 11.2379 12.3350 12.3350 k = 0.4129 0.2384 0.4887 ( 1122 PWs) bands (ev): -4.6374 -4.6374 -2.1903 -2.1903 1.8852 1.8852 3.7085 3.7085 4.2812 4.2812 8.6343 8.6343 9.2553 9.2553 11.4301 11.4301 12.1969 12.1969 k = 0.4091 0.2362 0.5010 ( 1124 PWs) bands (ev): -4.6207 -4.6207 -2.1533 -2.1533 1.7748 1.7748 3.6544 3.6544 4.2182 4.2182 8.7393 8.7393 9.3662 9.3662 11.6022 11.6022 12.0740 12.0740 k = 0.4053 0.2340 0.5134 ( 1123 PWs) bands (ev): -4.6048 -4.6048 -2.1161 -2.1161 1.6717 1.6717 3.6023 3.6023 4.1575 4.1575 8.8425 8.8425 9.4738 9.4738 11.7153 11.7153 12.0039 12.0039 k = 0.4015 0.2318 0.5258 ( 1127 PWs) bands (ev): -4.5901 -4.5901 -2.0788 -2.0788 1.5763 1.5763 3.5525 3.5525 4.0991 4.0991 8.9436 8.9436 9.5777 9.5777 11.6884 11.6884 12.0663 12.0663 k = 0.3977 0.2296 0.5381 ( 1129 PWs) bands (ev): -4.5767 -4.5767 -2.0417 -2.0417 1.4890 1.4890 3.5048 3.5048 4.0429 4.0429 9.0424 9.0424 9.6776 9.6776 11.5860 11.5860 12.1950 12.1950 k = 0.3939 0.2274 0.5505 ( 1129 PWs) bands (ev): -4.5649 -4.5649 -2.0048 -2.0048 1.4103 1.4103 3.4594 3.4594 3.9891 3.9891 9.1386 9.1386 9.7730 9.7730 11.4699 11.4699 12.3269 12.3269 k = 0.3902 0.2253 0.5629 ( 1133 PWs) bands (ev): -4.5550 -4.5550 -1.9683 -1.9683 1.3405 1.3405 3.4161 3.4161 3.9377 3.9377 9.2321 9.2321 9.8636 9.8636 11.3530 11.3530 12.4478 12.4478 k = 0.3864 0.2231 0.5753 ( 1133 PWs) bands (ev): -4.5472 -4.5472 -1.9324 -1.9324 1.2801 1.2801 3.3752 3.3752 3.8885 3.8885 9.3226 9.3226 9.9488 9.9488 11.2386 11.2386 12.5531 12.5531 k = 0.3826 0.2209 0.5876 ( 1133 PWs) bands (ev): -4.5418 -4.5418 -1.8970 -1.8970 1.2293 1.2293 3.3365 3.3365 3.8418 3.8418 9.4100 9.4100 10.0283 10.0283 11.1285 11.1285 12.6405 12.6405 k = 0.3788 0.2187 0.6000 ( 1135 PWs) bands (ev): -4.5390 -4.5390 -1.8622 -1.8622 1.1884 1.1884 3.3001 3.3001 3.7973 3.7973 9.4940 9.4940 10.1013 10.1013 11.0238 11.0238 12.7086 12.7086 k = 0.3750 0.2165 0.6124 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.8281 -1.8281 1.1577 1.1577 3.2659 3.2659 3.7552 3.7552 9.5744 9.5744 10.1667 10.1667 10.9260 10.9260 12.7568 12.7568 k = 0.6250-0.0722 0.4082 ( 1135 PWs) bands (ev): -4.5391 -4.5391 -1.8281 -1.8281 1.1577 1.1577 3.2659 3.2659 3.7552 3.7552 9.5744 9.5744 10.1667 10.1667 10.9260 10.9260 12.7568 12.7568 k = 0.6184-0.0836 0.4082 ( 1135 PWs) bands (ev): -4.5431 -4.5431 -1.7673 -1.7673 1.1142 1.1142 3.2098 3.2098 3.6853 3.6853 9.7102 9.7102 10.2610 10.2610 10.7790 10.7790 12.8221 12.8221 k = 0.6118-0.0950 0.4082 ( 1128 PWs) bands (ev): -4.5491 -4.5491 -1.7034 -1.7034 1.0729 1.0729 3.1559 3.1559 3.6177 3.6177 9.8425 9.8425 10.3056 10.3056 10.6919 10.6919 12.8855 12.8855 k = 0.6053-0.1064 0.4082 ( 1128 PWs) bands (ev): -4.5567 -4.5567 -1.6370 -1.6370 1.0338 1.0338 3.1042 3.1042 3.5525 3.5525 9.9632 9.9632 10.2661 10.2661 10.7064 10.7064 12.9466 12.9466 k = 0.5987-0.1177 0.4082 ( 1124 PWs) bands (ev): -4.5656 -4.5656 -1.5688 -1.5688 0.9969 0.9969 3.0547 3.0547 3.4898 3.4898 10.0230 10.0230 10.2262 10.2262 10.7878 10.7878 13.0052 13.0052 k = 0.5921-0.1291 0.4082 ( 1122 PWs) bands (ev): -4.5753 -4.5753 -1.4998 -1.4998 0.9623 0.9623 3.0074 3.0074 3.4299 3.4299 9.9486 9.9486 10.3026 10.3026 10.8917 10.8917 13.0612 13.0612 k = 0.5855-0.1405 0.4082 ( 1130 PWs) bands (ev): -4.5856 -4.5856 -1.4306 -1.4306 0.9300 0.9300 2.9622 2.9622 3.3730 3.3730 9.8302 9.8302 10.4202 10.4202 11.0026 11.0026 13.1143 13.1143 k = 0.5789-0.1519 0.4082 ( 1126 PWs) bands (ev): -4.5961 -4.5961 -1.3620 -1.3620 0.9000 0.9000 2.9192 2.9192 3.3193 3.3193 9.7084 9.7084 10.5427 10.5427 11.1149 11.1149 13.1644 13.1644 k = 0.5724-0.1633 0.4082 ( 1126 PWs) bands (ev): -4.6066 -4.6066 -1.2947 -1.2947 0.8722 0.8722 2.8783 2.8783 3.2691 3.2691 9.5913 9.5913 10.6633 10.6633 11.2263 11.2263 13.2113 13.2113 k = 0.5658-0.1747 0.4082 ( 1126 PWs) bands (ev): -4.6169 -4.6169 -1.2297 -1.2297 0.8469 0.8469 2.8397 2.8397 3.2225 3.2225 9.4815 9.4815 10.7794 10.7794 11.3353 11.3353 13.2548 13.2548 k = 0.5592-0.1861 0.4082 ( 1126 PWs) bands (ev): -4.6267 -4.6267 -1.1676 -1.1676 0.8238 0.8238 2.8034 2.8034 3.1799 3.1799 9.3802 9.3802 10.8896 10.8896 11.4406 11.4406 13.2948 13.2948 k = 0.5526-0.1975 0.4082 ( 1126 PWs) bands (ev): -4.6359 -4.6359 -1.1093 -1.1093 0.8031 0.8031 2.7696 2.7696 3.1414 3.1414 9.2883 9.2883 10.9922 10.9922 11.5411 11.5411 13.3312 13.3312 k = 0.5461-0.2089 0.4082 ( 1126 PWs) bands (ev): -4.6443 -4.6443 -1.0555 -1.0555 0.7848 0.7848 2.7386 2.7386 3.1073 3.1073 9.2063 9.2063 11.0862 11.0862 11.6355 11.6355 13.3636 13.3636 k = 0.5395-0.2203 0.4082 ( 1128 PWs) bands (ev): -4.6519 -4.6519 -1.0070 -1.0070 0.7689 0.7689 2.7107 2.7107 3.0775 3.0775 9.1345 9.1345 11.1703 11.1703 11.7223 11.7223 13.3921 13.3921 k = 0.5329-0.2317 0.4082 ( 1128 PWs) bands (ev): -4.6584 -4.6584 -0.9645 -0.9645 0.7554 0.7554 2.6861 2.6861 3.0523 3.0523 9.0734 9.0734 11.2435 11.2435 11.8000 11.8000 13.4166 13.4166 k = 0.5263-0.2431 0.4082 ( 1118 PWs) bands (ev): -4.6639 -4.6639 -0.9287 -0.9287 0.7443 0.7443 2.6654 2.6654 3.0317 3.0317 9.0230 9.0230 11.3048 11.3048 11.8669 11.8669 13.4367 13.4367 k = 0.5197-0.2545 0.4082 ( 1118 PWs) bands (ev): -4.6682 -4.6682 -0.9002 -0.9002 0.7357 0.7357 2.6488 2.6488 3.0157 3.0157 8.9837 8.9837 11.3533 11.3533 11.9213 11.9213 13.4526 13.4526 k = 0.5132-0.2659 0.4082 ( 1114 PWs) bands (ev): -4.6714 -4.6714 -0.8794 -0.8794 0.7295 0.7295 2.6366 2.6366 3.0042 3.0042 8.9554 8.9554 11.3884 11.3884 11.9615 11.9615 13.4640 13.4640 k = 0.5066-0.2773 0.4082 ( 1106 PWs) bands (ev): -4.6733 -4.6733 -0.8668 -0.8668 0.7258 0.7258 2.6292 2.6292 2.9973 2.9973 8.9385 8.9385 11.4097 11.4097 11.9863 11.9863 13.4709 13.4709 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -4.6739 -4.6739 -0.8626 -0.8626 0.7246 0.7246 2.6267 2.6267 2.9951 2.9951 8.9328 8.9328 11.4168 11.4168 11.9946 11.9946 13.4732 13.4732 Writing output data file GeTe.save init_run : 0.08s CPU 0.18s WALL ( 1 calls) electrons : 25.58s CPU 26.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 25.58s CPU 26.41s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 352 calls) cegterg : 22.97s CPU 23.60s WALL ( 409 calls) Called by sum_band: Called by *egterg: h_psi : 9.97s CPU 10.41s WALL ( 6719 calls) s_psi : 0.34s CPU 0.36s WALL ( 6719 calls) g_psi : 0.04s CPU 0.02s WALL ( 5958 calls) cdiaghg : 11.83s CPU 12.12s WALL ( 6310 calls) cegterg:over : 0.62s CPU 0.70s WALL ( 5958 calls) cegterg:upda : 0.64s CPU 0.53s WALL ( 5958 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 1117 calls) cdiaghg:chol : 0.66s CPU 0.66s WALL ( 6310 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 6310 calls) cdiaghg:para : 0.91s CPU 0.90s WALL ( 12620 calls) Called by h_psi: h_psi:vloc : 9.19s CPU 9.48s WALL ( 6719 calls) h_psi:vnl : 0.75s CPU 0.90s WALL ( 6719 calls) add_vuspsi : 0.36s CPU 0.45s WALL ( 6719 calls) General routines calbec : 0.37s CPU 0.44s WALL ( 6719 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.75s CPU 9.03s WALL ( 255064 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.11s WALL ( 704 calls) Parallel routines fft_scatter : 4.56s CPU 4.69s WALL ( 255087 calls) PWSCF : 30.59s CPU 39.84s WALL This run was terminated on: 18:53:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=